1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene

C18H14N2O4 — CID 6177872

IUPAC1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
SMILESO=[N+]([O-])c1ccc(/C=C/C=C/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H14N2O4/c21-19(22)17-11-7-15(8-12-17)5-3-1-2-4-6-16-9-13-18(14-10-16)20(23)24/h1-14H/b2-1+,5-3+,6-4+
InChIKeyOYPMHQIMQGZDHK-CRQXNEITSA-N
MW322.32 g/mol
LogP4.79
Rot. Bonds6

About 1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene

1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene (PubChem CID 6177872) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is 1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene.

Molecular Properties

Compound Name1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
PubChem CID6177872
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
SMILESO=[N+]([O-])c1ccc(/C=C/C=C/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H14N2O4/c21-19(22)17-11-7-15(8-12-17)5-3-1-2-4-6-16-9-13-18(14-10-16)20(23)24/h1-14H/b2-1+,5-3+,6-4+
InChIKeyOYPMHQIMQGZDHK-CRQXNEITSA-N
XLogP4.79
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4E)-5-(4-nitrophenyl)penta-2,4-dienal
CID 92856070
1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene
CID 6258529
(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienenitrile
CID 15061744
(2E,4E)-N-methoxy-N-methyl-5-(4-nitrophenyl)penta-2,4-dienamide
CID 134907476
1-nitro-4-[(Z)-2-nitroethenyl]benzene
CID 19165773
(Z)-N,N-dimethyl-2-(4-nitrophenyl)ethenamine
CID 129396648
1-nitro-4-[(1E,3E,5E)-6-(4-propoxyphenyl)hexa-1,3,5-trienyl]benzene
CID 139039273
4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 5376981
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
3-[2-(4-nitrophenyl)ethenyl]-1H-pyrrole
CID 67879707
(2E,4E)-5-(4-nitrophenyl)-1-phenylpenta-2,4-dien-1-ol
CID 23263855
1-[(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienyl]pyrrolidine
CID 101109083

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene?
The IUPAC name of 1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene (CID 6177872) is 1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene.
What is the SMILES notation for 1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene?
The canonical SMILES for 1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene is O=[N+]([O-])c1ccc(/C=C/C=C/C=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene?
The InChIKey is OYPMHQIMQGZDHK-CRQXNEITSA-N. The full InChI is InChI=1S/C18H14N2O4/c21-19(22)17-11-7-15(8-12-17)5-3-1-2-4-6-16-9-13-18(14-10-16)20(23)24/h1-14H/b2-1+,5-3+,6-4+.
What are the key properties of 1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene?
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene has a molecular weight of 322.32 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene is sourced from PubChem (CID 6177872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).