1-[(E)-but-1-enyl]-2-nitrobenzene;1-[(E)-but-1-enyl]-4-nitrobenzene;1-chloro-2-ethyl-4-nitrobenzene;1-ethyl-4,5-dimethoxy-2-nitrobenzene;1-ethyl-3-methoxy-2-nitrobenzene;4-ethyl-2-methoxyphenol;2-ethyl-4-nitrophenol;3-ethylthiophene;1-ethyl-4-(trifluoromethyl)benzene;2-methylpentane;3-methylpentane

C91H120ClF3N6O18S — CID 158923304

IUPAC1-[(E)-but-1-enyl]-2-nitrobenzene;1-[(E)-but-1-enyl]-4-nitrobenzene;1-chloro-2-ethyl-4-nitrobenzene;1-ethyl-4,5-dimethoxy-2-nitrobenzene;1-ethyl-3-methoxy-2-nitrobenzene;4-ethyl-2-methoxyphenol;2-ethyl-4-nitrophenol;3-ethylthiophene;1-ethyl-4-(trifluoromethyl)benzene;2-methylpentane;3-methylpentane
SMILESCC/C=C/c1ccc([N+](=O)[O-])cc1.CC/C=C/c1ccccc1[N+](=O)[O-].CCC(C)CC.CCCC(C)C.CCc1cc(OC)c(OC)cc1[N+](=O)[O-].CCc1cc([N+](=O)[O-])ccc1Cl.CCc1cc([N+](=O)[O-])ccc1O.CCc1ccc(C(F)(F)F)cc1.CCc1ccc(O)c(OC)c1.CCc1cccc(OC)c1[N+](=O)[O-].CCc1ccsc1
InChIInChI=1S/C10H13NO4.2C10H11NO2.C9H9F3.C9H11NO3.C9H12O2.C8H8ClNO2.C8H9NO3.C6H8S.2C6H14/c1-4-7-5-9(14-2)10(15-3)6-8(7)11(12)13;1-2-3-6-9-7-4-5-8-10(9)11(12)13;1-2-3-4-9-5-7-10(8-6-9)11(12)13;1-2-7-3-5-8(6-4-7)9(10,11)12;1-3-7-5-4-6-8(13-2)9(7)10(11)12;1-3-7-4-5-8(10)9(6-7)11-2;1-2-6-5-7(10(11)12)3-4-8(6)9;1-2-6-5-7(9(11)12)3-4-8(6)10;1-2-6-3-4-7-5-6;1-4-5-6(2)3;1-4-6(3)5-2/h5-6H,4H2,1-3H3;2*3-8H,2H2,1H3;3-6H,2H2,1H3;4-6H,3H2,1-2H3;4-6,10H,3H2,1-2H3;3-5H,2H2,1H3;3-5,10H,2H2,1H3;3-5H,2H2,1H3;2*6H,4-5H2,1-3H3/b;6-3+;4-3+;;;;;;;;
InChIKeyJICNXBBXSNBALF-MGBSSJNYSA-N
MW1710.50 g/mol
LogP27.48
Rot. Bonds25

About 1-[(E)-but-1-enyl]-2-nitrobenzene;1-[(E)-but-1-enyl]-4-nitrobenzene;1-chloro-2-ethyl-4-nitrobenzene;1-ethyl-4,5-dimethoxy-2-nitrobenzene;1-ethyl-3-methoxy-2-nitrobenzene;4-ethyl-2-methoxyphenol;2-ethyl-4-nitrophenol;3-ethylthiophene;1-ethyl-4-(trifluoromethyl)benzene;2-methylpentane;3-methylpentane

1-[(E)-but-1-enyl]-2-nitrobenzene;1-[(E)-but-1-enyl]-4-nitrobenzene;1-chloro-2-ethyl-4-nitrobenzene;1-ethyl-4,5-dimethoxy-2-nitrobenzene;1-ethyl-3-methoxy-2-nitrobenzene;4-ethyl-2-methoxyphenol;2-ethyl-4-nitrophenol;3-ethylthiophene;1-ethyl-4-(trifluoromethyl)benzene;2-methylpentane;3-methylpentane (PubChem CID 158923304) has the molecular formula C91H120ClF3N6O18S and a molecular weight of 1710.50 g/mol. Its IUPAC name is 1-[(E)-but-1-enyl]-2-nitrobenzene;1-[(E)-but-1-enyl]-4-nitrobenzene;1-chloro-2-ethyl-4-nitrobenzene;1-ethyl-4,5-dimethoxy-2-nitrobenzene;1-ethyl-3-methoxy-2-nitrobenzene;4-ethyl-2-methoxyphenol;2-ethyl-4-nitrophenol;3-ethylthiophene;1-ethyl-4-(trifluoromethyl)benzene;2-methylpentane;3-methylpentane.

Molecular Properties

Compound Name1-[(E)-but-1-enyl]-2-nitrobenzene;1-[(E)-but-1-enyl]-4-nitrobenzene;1-chloro-2-ethyl-4-nitrobenzene;1-ethyl-4,5-dimethoxy-2-nitrobenzene;1-ethyl-3-methoxy-2-nitrobenzene;4-ethyl-2-methoxyphenol;2-ethyl-4-nitrophenol;3-ethylthiophene;1-ethyl-4-(trifluoromethyl)benzene;2-methylpentane;3-methylpentane
PubChem CID158923304
Molecular FormulaC91H120ClF3N6O18S
Molecular Weight1710.50 g/mol
Exact Mass1708.80
IUPAC Name1-[(E)-but-1-enyl]-2-nitrobenzene;1-[(E)-but-1-enyl]-4-nitrobenzene;1-chloro-2-ethyl-4-nitrobenzene;1-ethyl-4,5-dimethoxy-2-nitrobenzene;1-ethyl-3-methoxy-2-nitrobenzene;4-ethyl-2-methoxyphenol;2-ethyl-4-nitrophenol;3-ethylthiophene;1-ethyl-4-(trifluoromethyl)benzene;2-methylpentane;3-methylpentane
SMILESCC/C=C/c1ccc([N+](=O)[O-])cc1.CC/C=C/c1ccccc1[N+](=O)[O-].CCC(C)CC.CCCC(C)C.CCc1cc(OC)c(OC)cc1[N+](=O)[O-].CCc1cc([N+](=O)[O-])ccc1Cl.CCc1cc([N+](=O)[O-])ccc1O.CCc1ccc(C(F)(F)F)cc1.CCc1ccc(O)c(OC)c1.CCc1cccc(OC)c1[N+](=O)[O-].CCc1ccsc1
InChIInChI=1S/C10H13NO4.2C10H11NO2.C9H9F3.C9H11NO3.C9H12O2.C8H8ClNO2.C8H9NO3.C6H8S.2C6H14/c1-4-7-5-9(14-2)10(15-3)6-8(7)11(12)13;1-2-3-6-9-7-4-5-8-10(9)11(12)13;1-2-3-4-9-5-7-10(8-6-9)11(12)13;1-2-7-3-5-8(6-4-7)9(10,11)12;1-3-7-5-4-6-8(13-2)9(7)10(11)12;1-3-7-4-5-8(10)9(6-7)11-2;1-2-6-5-7(10(11)12)3-4-8(6)9;1-2-6-5-7(9(11)12)3-4-8(6)10;1-2-6-3-4-7-5-6;1-4-5-6(2)3;1-4-6(3)5-2/h5-6H,4H2,1-3H3;2*3-8H,2H2,1H3;3-6H,2H2,1H3;4-6H,3H2,1-2H3;4-6,10H,3H2,1-2H3;3-5H,2H2,1H3;3-5,10H,2H2,1H3;3-5H,2H2,1H3;2*6H,4-5H2,1-3H3/b;6-3+;4-3+;;;;;;;;
InChIKeyJICNXBBXSNBALF-MGBSSJNYSA-N
XLogP27.48
TPSA336.22 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001710.50
LogP ≤ 527.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(E)-but-1-enyl]-2-nitrobenzene;1-[(E)-but-1-enyl]-4-nitrobenzene;1-chloro-2-ethyl-4-nitrobenzene;1-ethyl-4,5-dimethoxy-2-nitrobenzene;1-ethyl-3-methoxy-2-nitrobenzene;4-ethyl-2-methoxyphenol;2-ethyl-4-nitrophenol;3-ethylthiophene;1-ethyl-4-(trifluoromethyl)benzene;2-methylpentane;3-methylpentane with MolForge

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Related Compounds

(E)-1-(2,6-dimethoxyphenyl)-3-(2-methylphenyl)prop-2-en-1-one;(E)-1-(2,6-dimethoxyphenyl)-3-(2-nitrophenyl)prop-2-en-1-one;(E)-1-(2,6-dimethoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one;(E)-1-(2,6-dimethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one;(E)-1-(2,6-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one;(E)-1-(2,6-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;(E)-1-(2-methoxyphenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 159923560
2-methoxy-4-[(E)-2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide
CID 10503390
[2-methoxy-5-[[2-methylpropyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4052872
1,2-dimethoxy-4-[2-[3-[2-(2-nitrophenyl)ethenyl]-5-[2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 154194561
1-[(E)-but-1-enyl]-2-nitrobenzene
CID 15667952
[5-[[butan-2-yl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4606438
1-bromo-4-propylbenzene;1-tert-butyl-4-methylbenzene;(2-chlorophenyl)-diphenylmethanesulfonic acid;1,2-dimethoxy-4-propylbenzene;2,2-diphenylbutanenitrile;9H-fluoren-9-ylmethanesulfonic acid;3-(2-hydroxyphenyl)propane-1-sulfonic acid;1-nitro-3-propylbenzene;5-nitro-2-propylphenol;pentylbenzene;4-phenylbutane-1-sulfonic acid;[(E)-prop-1-enyl]benzene;1-propyl-3-(trifluoromethyl)benzene;nonakis(sulfur trioxide)
CID 165081573
2-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-1-methoxy-4-nitrobenzene
CID 99833053
[4-[(E)-3-aminoprop-1-enyl]phenyl]methanol;(E)-3-(2-bromophenyl)prop-2-en-1-amine;(E)-3-(3-bromophenyl)prop-2-en-1-amine;(E)-3-(4-bromophenyl)prop-2-en-1-amine;(E)-3-(2-chlorophenyl)prop-2-en-1-amine;(E)-3-(3-chlorophenyl)prop-2-en-1-amine;(E)-3-(4-chlorophenyl)prop-2-en-1-amine;(E)-3-(2-fluorophenyl)prop-2-en-1-amine;(E)-3-(3-fluorophenyl)prop-2-en-1-amine;(E)-3-(4-fluorophenyl)prop-2-en-1-amine;(E)-3-(2-methoxyphenyl)prop-2-en-1-amine;(E)-3-(3-methoxyphenyl)prop-2-en-1-amine;(E)-3-(2-methylphenyl)prop-2-en-1-amine;(E)-3-(3-methylphenyl)prop-2-en-1-amine;(E)-3-(4-methylphenyl)prop-2-en-1-amine;(E)-3-(2-nitrophenyl)prop-2-en-1-amine;(E)-3-(3-nitrophenyl)prop-2-en-1-amine;(E)-3-(4-nitrophenyl)prop-2-en-1-amine
CID 160950580
1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]heptane-3,5-dione
CID 175924458
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 2457463
dipotassium;acetonitrile;4-ethyl-2-methoxy-1-[4-nitro-2-(trifluoromethyl)phenoxy]benzene;4-ethyl-2-methoxyphenol;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate
CID 157208110

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-1-enyl]-2-nitrobenzene;1-[(E)-but-1-enyl]-4-nitrobenzene;1-chloro-2-ethyl-4-nitrobenzene;1-ethyl-4,5-dimethoxy-2-nitrobenzene;1-ethyl-3-methoxy-2-nitrobenzene;4-ethyl-2-methoxyphenol;2-ethyl-4-nitrophenol;3-ethylthiophene;1-ethyl-4-(trifluoromethyl)benzene;2-methylpentane;3-methylpentane?
The IUPAC name of 1-[(E)-but-1-enyl]-2-nitrobenzene;1-[(E)-but-1-enyl]-4-nitrobenzene;1-chloro-2-ethyl-4-nitrobenzene;1-ethyl-4,5-dimethoxy-2-nitrobenzene;1-ethyl-3-methoxy-2-nitrobenzene;4-ethyl-2-methoxyphenol;2-ethyl-4-nitrophenol;3-ethylthiophene;1-ethyl-4-(trifluoromethyl)benzene;2-methylpentane;3-methylpentane (CID 158923304) is 1-[(E)-but-1-enyl]-2-nitrobenzene;1-[(E)-but-1-enyl]-4-nitrobenzene;1-chloro-2-ethyl-4-nitrobenzene;1-ethyl-4,5-dimethoxy-2-nitrobenzene;1-ethyl-3-methoxy-2-nitrobenzene;4-ethyl-2-methoxyphenol;2-ethyl-4-nitrophenol;3-ethylthiophene;1-ethyl-4-(trifluoromethyl)benzene;2-methylpentane;3-methylpentane.
What is the SMILES notation for 1-[(E)-but-1-enyl]-2-nitrobenzene;1-[(E)-but-1-enyl]-4-nitrobenzene;1-chloro-2-ethyl-4-nitrobenzene;1-ethyl-4,5-dimethoxy-2-nitrobenzene;1-ethyl-3-methoxy-2-nitrobenzene;4-ethyl-2-methoxyphenol;2-ethyl-4-nitrophenol;3-ethylthiophene;1-ethyl-4-(trifluoromethyl)benzene;2-methylpentane;3-methylpentane?
The canonical SMILES for 1-[(E)-but-1-enyl]-2-nitrobenzene;1-[(E)-but-1-enyl]-4-nitrobenzene;1-chloro-2-ethyl-4-nitrobenzene;1-ethyl-4,5-dimethoxy-2-nitrobenzene;1-ethyl-3-methoxy-2-nitrobenzene;4-ethyl-2-methoxyphenol;2-ethyl-4-nitrophenol;3-ethylthiophene;1-ethyl-4-(trifluoromethyl)benzene;2-methylpentane;3-methylpentane is CC/C=C/c1ccc([N+](=O)[O-])cc1.CC/C=C/c1ccccc1[N+](=O)[O-].CCC(C)CC.CCCC(C)C.CCc1cc(OC)c(OC)cc1[N+](=O)[O-].CCc1cc([N+](=O)[O-])ccc1Cl.CCc1cc([N+](=O)[O-])ccc1O.CCc1ccc(C(F)(F)F)cc1.CCc1ccc(O)c(OC)c1.CCc1cccc(OC)c1[N+](=O)[O-].CCc1ccsc1.
What is the InChIKey of 1-[(E)-but-1-enyl]-2-nitrobenzene;1-[(E)-but-1-enyl]-4-nitrobenzene;1-chloro-2-ethyl-4-nitrobenzene;1-ethyl-4,5-dimethoxy-2-nitrobenzene;1-ethyl-3-methoxy-2-nitrobenzene;4-ethyl-2-methoxyphenol;2-ethyl-4-nitrophenol;3-ethylthiophene;1-ethyl-4-(trifluoromethyl)benzene;2-methylpentane;3-methylpentane?
The InChIKey is JICNXBBXSNBALF-MGBSSJNYSA-N. The full InChI is InChI=1S/C10H13NO4.2C10H11NO2.C9H9F3.C9H11NO3.C9H12O2.C8H8ClNO2.C8H9NO3.C6H8S.2C6H14/c1-4-7-5-9(14-2)10(15-3)6-8(7)11(12)13;1-2-3-6-9-7-4-5-8-10(9)11(12)13;1-2-3-4-9-5-7-10(8-6-9)11(12)13;1-2-7-3-5-8(6-4-7)9(10,11)12;1-3-7-5-4-6-8(13-2)9(7)10(11)12;1-3-7-4-5-8(10)9(6-7)11-2;1-2-6-5-7(10(11)12)3-4-8(6)9;1-2-6-5-7(9(11)12)3-4-8(6)10;1-2-6-3-4-7-5-6;1-4-5-6(2)3;1-4-6(3)5-2/h5-6H,4H2,1-3H3;2*3-8H,2H2,1H3;3-6H,2H2,1H3;4-6H,3H2,1-2H3;4-6,10H,3H2,1-2H3;3-5H,2H2,1H3;3-5,10H,2H2,1H3;3-5H,2H2,1H3;2*6H,4-5H2,1-3H3/b;6-3+;4-3+;;;;;;;;.
What are the key properties of 1-[(E)-but-1-enyl]-2-nitrobenzene;1-[(E)-but-1-enyl]-4-nitrobenzene;1-chloro-2-ethyl-4-nitrobenzene;1-ethyl-4,5-dimethoxy-2-nitrobenzene;1-ethyl-3-methoxy-2-nitrobenzene;4-ethyl-2-methoxyphenol;2-ethyl-4-nitrophenol;3-ethylthiophene;1-ethyl-4-(trifluoromethyl)benzene;2-methylpentane;3-methylpentane?
1-[(E)-but-1-enyl]-2-nitrobenzene;1-[(E)-but-1-enyl]-4-nitrobenzene;1-chloro-2-ethyl-4-nitrobenzene;1-ethyl-4,5-dimethoxy-2-nitrobenzene;1-ethyl-3-methoxy-2-nitrobenzene;4-ethyl-2-methoxyphenol;2-ethyl-4-nitrophenol;3-ethylthiophene;1-ethyl-4-(trifluoromethyl)benzene;2-methylpentane;3-methylpentane has a molecular weight of 1710.50 g/mol, XLogP of 27.48, 25 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-1-enyl]-2-nitrobenzene;1-[(E)-but-1-enyl]-4-nitrobenzene;1-chloro-2-ethyl-4-nitrobenzene;1-ethyl-4,5-dimethoxy-2-nitrobenzene;1-ethyl-3-methoxy-2-nitrobenzene;4-ethyl-2-methoxyphenol;2-ethyl-4-nitrophenol;3-ethylthiophene;1-ethyl-4-(trifluoromethyl)benzene;2-methylpentane;3-methylpentane is sourced from PubChem (CID 158923304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).