N,2-dimethyl-4-nitroaniline;ethane;1-fluoro-4-nitrobenzene;N-methyl-4-nitroaniline

C27H40FN5O6 — CID 91524624

IUPACN,2-dimethyl-4-nitroaniline;ethane;1-fluoro-4-nitrobenzene;N-methyl-4-nitroaniline
SMILESCC.CC.CC.CNc1ccc([N+](=O)[O-])cc1.CNc1ccc([N+](=O)[O-])cc1C.O=[N+]([O-])c1ccc(F)cc1
InChIInChI=1S/C8H10N2O2.C7H8N2O2.C6H4FNO2.3C2H6/c1-6-5-7(10(11)12)3-4-8(6)9-2;1-8-6-2-4-7(5-3-6)9(10)11;7-5-1-3-6(4-2-5)8(9)10;3*1-2/h3-5,9H,1-2H3;2-5,8H,1H3;1-4H;3*1-2H3
InChIKeyLSLSFHUPEDSXBG-UHFFFAOYSA-N
MW549.64 g/mol
LogP8.39
Rot. Bonds5

About N,2-dimethyl-4-nitroaniline;ethane;1-fluoro-4-nitrobenzene;N-methyl-4-nitroaniline

N,2-dimethyl-4-nitroaniline;ethane;1-fluoro-4-nitrobenzene;N-methyl-4-nitroaniline (PubChem CID 91524624) has the molecular formula C27H40FN5O6 and a molecular weight of 549.64 g/mol. Its IUPAC name is N,2-dimethyl-4-nitroaniline;ethane;1-fluoro-4-nitrobenzene;N-methyl-4-nitroaniline.

Molecular Properties

Compound NameN,2-dimethyl-4-nitroaniline;ethane;1-fluoro-4-nitrobenzene;N-methyl-4-nitroaniline
PubChem CID91524624
Molecular FormulaC27H40FN5O6
Molecular Weight549.64 g/mol
Exact Mass549.30
IUPAC NameN,2-dimethyl-4-nitroaniline;ethane;1-fluoro-4-nitrobenzene;N-methyl-4-nitroaniline
SMILESCC.CC.CC.CNc1ccc([N+](=O)[O-])cc1.CNc1ccc([N+](=O)[O-])cc1C.O=[N+]([O-])c1ccc(F)cc1
InChIInChI=1S/C8H10N2O2.C7H8N2O2.C6H4FNO2.3C2H6/c1-6-5-7(10(11)12)3-4-8(6)9-2;1-8-6-2-4-7(5-3-6)9(10)11;7-5-1-3-6(4-2-5)8(9)10;3*1-2/h3-5,9H,1-2H3;2-5,8H,1H3;1-4H;3*1-2H3
InChIKeyLSLSFHUPEDSXBG-UHFFFAOYSA-N
XLogP8.39
TPSA153.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methyl-4-nitrophenyl)-2-(4-nitrophenyl)hydrazine
CID 57020323
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 9253471
4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine
CID 102249231
N-chloro-2-methyl-4-nitroaniline
CID 134879883
2-(4-fluoro-2-methylanilino)-N-(4-nitrophenyl)acetamide
CID 9106237
1-N-(4-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 55079971
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
(Z)-2-cyano-3-(4-fluorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 20834786
2-amino-5-fluoro-N-(2-methyl-4-nitrophenyl)benzamide
CID 43708503
N-(4-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2796540
2-[ethyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 78787600
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-4-nitroaniline;ethane;1-fluoro-4-nitrobenzene;N-methyl-4-nitroaniline?
The IUPAC name of N,2-dimethyl-4-nitroaniline;ethane;1-fluoro-4-nitrobenzene;N-methyl-4-nitroaniline (CID 91524624) is N,2-dimethyl-4-nitroaniline;ethane;1-fluoro-4-nitrobenzene;N-methyl-4-nitroaniline.
What is the SMILES notation for N,2-dimethyl-4-nitroaniline;ethane;1-fluoro-4-nitrobenzene;N-methyl-4-nitroaniline?
The canonical SMILES for N,2-dimethyl-4-nitroaniline;ethane;1-fluoro-4-nitrobenzene;N-methyl-4-nitroaniline is CC.CC.CC.CNc1ccc([N+](=O)[O-])cc1.CNc1ccc([N+](=O)[O-])cc1C.O=[N+]([O-])c1ccc(F)cc1.
What is the InChIKey of N,2-dimethyl-4-nitroaniline;ethane;1-fluoro-4-nitrobenzene;N-methyl-4-nitroaniline?
The InChIKey is LSLSFHUPEDSXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2.C7H8N2O2.C6H4FNO2.3C2H6/c1-6-5-7(10(11)12)3-4-8(6)9-2;1-8-6-2-4-7(5-3-6)9(10)11;7-5-1-3-6(4-2-5)8(9)10;3*1-2/h3-5,9H,1-2H3;2-5,8H,1H3;1-4H;3*1-2H3.
What are the key properties of N,2-dimethyl-4-nitroaniline;ethane;1-fluoro-4-nitrobenzene;N-methyl-4-nitroaniline?
N,2-dimethyl-4-nitroaniline;ethane;1-fluoro-4-nitrobenzene;N-methyl-4-nitroaniline has a molecular weight of 549.64 g/mol, XLogP of 8.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-4-nitroaniline;ethane;1-fluoro-4-nitrobenzene;N-methyl-4-nitroaniline is sourced from PubChem (CID 91524624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).