1,4-dimethoxy-2-(2-nitroprop-1-enyl)-5-pentylbenzene

C16H23NO4 — CID 154270012

IUPAC1,4-dimethoxy-2-(2-nitroprop-1-enyl)-5-pentylbenzene
SMILESCCCCCc1cc(OC)c(C=C(C)[N+](=O)[O-])cc1OC
InChIInChI=1S/C16H23NO4/c1-5-6-7-8-13-10-16(21-4)14(11-15(13)20-3)9-12(2)17(18)19/h9-11H,5-8H2,1-4H3
InChIKeyXZXBPWFVBBIIOO-UHFFFAOYSA-N
MW293.36 g/mol
LogP4.07
Rot. Bonds8

About 1,4-dimethoxy-2-(2-nitroprop-1-enyl)-5-pentylbenzene

1,4-dimethoxy-2-(2-nitroprop-1-enyl)-5-pentylbenzene (PubChem CID 154270012) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 1,4-dimethoxy-2-(2-nitroprop-1-enyl)-5-pentylbenzene.

Molecular Properties

Compound Name1,4-dimethoxy-2-(2-nitroprop-1-enyl)-5-pentylbenzene
PubChem CID154270012
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name1,4-dimethoxy-2-(2-nitroprop-1-enyl)-5-pentylbenzene
SMILESCCCCCc1cc(OC)c(C=C(C)[N+](=O)[O-])cc1OC
InChIInChI=1S/C16H23NO4/c1-5-6-7-8-13-10-16(21-4)14(11-15(13)20-3)9-12(2)17(18)19/h9-11H,5-8H2,1-4H3
InChIKeyXZXBPWFVBBIIOO-UHFFFAOYSA-N
XLogP4.07
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4,5-dimethoxy-2-[(E)-2-nitroprop-1-enyl]benzene
CID 6150063
2,4-dimethoxy-1-[(Z)-2-nitroprop-1-enyl]benzene
CID 5374508
decyl-(2-hydroxyethyl)-[[4-methoxy-3-[(E)-2-nitroprop-1-enyl]phenyl]methyl]-methylazanium chloride
CID 20839432
3-(2,5-dimethoxy-4-pentylphenyl)propan-1-amine
CID 176899183
1-methoxy-5-methyl-2-[(E)-2-nitroprop-1-enyl]-4-phenylmethoxybenzene
CID 124644927
1,2,5-trimethoxy-3-(2-nitroprop-1-enyl)benzene
CID 620061
1,2,3-trimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene
CID 6537121
1-bromo-2,5-dimethoxy-4-(2-nitrobut-1-enyl)benzene
CID 174223066
(2S)-5-methoxy-2-methyl-6-[(E)-2-nitroprop-1-enyl]-2,3-dihydro-1-benzofuran
CID 7116379
1-(4-hexyl-2,5-dimethoxyphenyl)butan-2-amine
CID 165123636
5-ethylsulfanyl-1,3-dimethoxy-2-(2-nitroprop-1-enyl)benzene
CID 57361534
2-ethoxy-1-methoxy-4-[(Z)-2-nitroprop-1-enyl]benzene
CID 5375208

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethoxy-2-(2-nitroprop-1-enyl)-5-pentylbenzene?
The IUPAC name of 1,4-dimethoxy-2-(2-nitroprop-1-enyl)-5-pentylbenzene (CID 154270012) is 1,4-dimethoxy-2-(2-nitroprop-1-enyl)-5-pentylbenzene.
What is the SMILES notation for 1,4-dimethoxy-2-(2-nitroprop-1-enyl)-5-pentylbenzene?
The canonical SMILES for 1,4-dimethoxy-2-(2-nitroprop-1-enyl)-5-pentylbenzene is CCCCCc1cc(OC)c(C=C(C)[N+](=O)[O-])cc1OC.
What is the InChIKey of 1,4-dimethoxy-2-(2-nitroprop-1-enyl)-5-pentylbenzene?
The InChIKey is XZXBPWFVBBIIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-5-6-7-8-13-10-16(21-4)14(11-15(13)20-3)9-12(2)17(18)19/h9-11H,5-8H2,1-4H3.
What are the key properties of 1,4-dimethoxy-2-(2-nitroprop-1-enyl)-5-pentylbenzene?
1,4-dimethoxy-2-(2-nitroprop-1-enyl)-5-pentylbenzene has a molecular weight of 293.36 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethoxy-2-(2-nitroprop-1-enyl)-5-pentylbenzene is sourced from PubChem (CID 154270012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).