[(E)-3-(nitromethyl)hept-1-enyl]benzene

C14H19NO2 — CID 134966329

IUPAC[(E)-3-(nitromethyl)hept-1-enyl]benzene
SMILESCCCCC(/C=C/c1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C14H19NO2/c1-2-3-7-14(12-15(16)17)11-10-13-8-5-4-6-9-13/h4-6,8-11,14H,2-3,7,12H2,1H3/b11-10+
InChIKeyQGLMVDSHDGULRF-ZHACJKMWSA-N
MW233.31 g/mol
LogP3.78
Rot. Bonds7

About [(E)-3-(nitromethyl)hept-1-enyl]benzene

[(E)-3-(nitromethyl)hept-1-enyl]benzene (PubChem CID 134966329) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is [(E)-3-(nitromethyl)hept-1-enyl]benzene.

Molecular Properties

Compound Name[(E)-3-(nitromethyl)hept-1-enyl]benzene
PubChem CID134966329
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name[(E)-3-(nitromethyl)hept-1-enyl]benzene
SMILESCCCCC(/C=C/c1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C14H19NO2/c1-2-3-7-14(12-15(16)17)11-10-13-8-5-4-6-9-13/h4-6,8-11,14H,2-3,7,12H2,1H3/b11-10+
InChIKeyQGLMVDSHDGULRF-ZHACJKMWSA-N
XLogP3.78
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

[(E)-3-nitrobut-1-enyl]benzene
CID 88669673
[(E)-3-methylhept-1-enyl]benzene
CID 12949923
(NE)-N-[(E,3S)-3-(nitromethyl)-1,5-diphenylpent-4-enylidene]hydroxylamine
CID 134845945
3-(bromomethyl)hex-1-enylbenzene
CID 91228511
(E,3S)-1-(3-chlorophenyl)-3-(nitromethyl)-5-phenylpent-4-en-1-one
CID 132533045
2-methylidene-3-(2-phenylethenyl)heptanoic acid
CID 54501886
2-(2-nitro-1-phenylethyl)sulfanylhexanoic acid
CID 70167970
1,2-dinitrohexane
CID 13130230
(E)-2-(dibutylamino)-4-phenylbut-3-enal
CID 87921406
[(Z,3R)-1-phenyloct-1-en-3-yl] formate
CID 124646763
(2R)-2-[(1S)-2-nitro-1-phenylethyl]dodecanal
CID 138973271
4-[2,6-bis(2-phenylethenyl)nonyl]phenol
CID 57293766

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(nitromethyl)hept-1-enyl]benzene?
The IUPAC name of [(E)-3-(nitromethyl)hept-1-enyl]benzene (CID 134966329) is [(E)-3-(nitromethyl)hept-1-enyl]benzene.
What is the SMILES notation for [(E)-3-(nitromethyl)hept-1-enyl]benzene?
The canonical SMILES for [(E)-3-(nitromethyl)hept-1-enyl]benzene is CCCCC(/C=C/c1ccccc1)C[N+](=O)[O-].
What is the InChIKey of [(E)-3-(nitromethyl)hept-1-enyl]benzene?
The InChIKey is QGLMVDSHDGULRF-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-3-7-14(12-15(16)17)11-10-13-8-5-4-6-9-13/h4-6,8-11,14H,2-3,7,12H2,1H3/b11-10+.
What are the key properties of [(E)-3-(nitromethyl)hept-1-enyl]benzene?
[(E)-3-(nitromethyl)hept-1-enyl]benzene has a molecular weight of 233.31 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(nitromethyl)hept-1-enyl]benzene is sourced from PubChem (CID 134966329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).