[(E)-3-nitrobut-1-enyl]benzene

C10H11NO2 — CID 88669673

IUPAC[(E)-3-nitrobut-1-enyl]benzene
SMILESCC(/C=C/c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H11NO2/c1-9(11(12)13)7-8-10-5-3-2-4-6-10/h2-9H,1H3/b8-7+
InChIKeyMTHKLHMARCYPBZ-BQYQJAHWSA-N
MW177.20 g/mol
LogP2.37
Rot. Bonds3

About [(E)-3-nitrobut-1-enyl]benzene

[(E)-3-nitrobut-1-enyl]benzene (PubChem CID 88669673) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is [(E)-3-nitrobut-1-enyl]benzene.

Molecular Properties

Compound Name[(E)-3-nitrobut-1-enyl]benzene
PubChem CID88669673
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name[(E)-3-nitrobut-1-enyl]benzene
SMILESCC(/C=C/c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H11NO2/c1-9(11(12)13)7-8-10-5-3-2-4-6-10/h2-9H,1H3/b8-7+
InChIKeyMTHKLHMARCYPBZ-BQYQJAHWSA-N
XLogP2.37
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 52.37
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

S-[(E,3S,4R)-4-nitro-1-phenylpent-1-en-3-yl] ethanethioate
CID 66559307
[(E)-3-(nitromethyl)hept-1-enyl]benzene
CID 134966329
trimethyl(2-phenylethenyl)phosphanium
CID 69015838
(E,1S,2S)-1-bromo-1-nitro-4-phenylbut-3-en-2-ol
CID 25111497
4-nitro-N-[(E)-4-phenylbut-3-en-2-yl]aniline
CID 177450662
phenyl (Z)-4-nitropent-2-enoate
CID 174729096
(Z,2R)-4-phenylbut-3-en-2-ol
CID 11457765
[(E)-2-nitroethenyl]benzene
CID 5284459
2-nitroethenylbenzene
CID 7626
[(E)-1-nitro-3-phenylprop-2-enyl] carbamate
CID 67217892
ethyl N-[(E)-4-nitro-1-phenylpent-1-en-3-yl]carbamate
CID 146187249
(E)-2-nitro-3-oxo-5-phenylpent-4-enoic acid
CID 88621285

Frequently Asked Questions

What is the IUPAC name of [(E)-3-nitrobut-1-enyl]benzene?
The IUPAC name of [(E)-3-nitrobut-1-enyl]benzene (CID 88669673) is [(E)-3-nitrobut-1-enyl]benzene.
What is the SMILES notation for [(E)-3-nitrobut-1-enyl]benzene?
The canonical SMILES for [(E)-3-nitrobut-1-enyl]benzene is CC(/C=C/c1ccccc1)[N+](=O)[O-].
What is the InChIKey of [(E)-3-nitrobut-1-enyl]benzene?
The InChIKey is MTHKLHMARCYPBZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H11NO2/c1-9(11(12)13)7-8-10-5-3-2-4-6-10/h2-9H,1H3/b8-7+.
What are the key properties of [(E)-3-nitrobut-1-enyl]benzene?
[(E)-3-nitrobut-1-enyl]benzene has a molecular weight of 177.20 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-nitrobut-1-enyl]benzene is sourced from PubChem (CID 88669673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).