(3Z,5E)-3-nitro-6-phenylhexa-3,5-dien-2-one

C12H11NO3 — CID 2185369

IUPAC(3Z,5E)-3-nitro-6-phenylhexa-3,5-dien-2-one
SMILESCC(=O)/C(=C/C=C/c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C12H11NO3/c1-10(14)12(13(15)16)9-5-8-11-6-3-2-4-7-11/h2-9H,1H3/b8-5+,12-9-
InChIKeyTTWZJFILRUDSLY-VQDMZCOGSA-N
MW217.22 g/mol
LogP2.45
Rot. Bonds4

About (3Z,5E)-3-nitro-6-phenylhexa-3,5-dien-2-one

(3Z,5E)-3-nitro-6-phenylhexa-3,5-dien-2-one (PubChem CID 2185369) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is (3Z,5E)-3-nitro-6-phenylhexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3Z,5E)-3-nitro-6-phenylhexa-3,5-dien-2-one
PubChem CID2185369
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name(3Z,5E)-3-nitro-6-phenylhexa-3,5-dien-2-one
SMILESCC(=O)/C(=C/C=C/c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C12H11NO3/c1-10(14)12(13(15)16)9-5-8-11-6-3-2-4-7-11/h2-9H,1H3/b8-5+,12-9-
InChIKeyTTWZJFILRUDSLY-VQDMZCOGSA-N
XLogP2.45
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z,5E)-3-nitro-6-phenylhexa-3,5-dien-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Phenyl-2-nitropropene
CID 1549520
1-(4-Methylphenyl)-2-nitropropene
CID 684271
[(1E)-2-Nitrobut-1-en-1-yl]benzene
CID 5355004
2-Nitro-1-phenylpropene
CID 12807
4-Methyl-beta-methyl-beta-nitrostyrene
CID 684272
(Z)-(2-Nitroprop-1-enyl)benzene
CID 699484
1-Methyl-4-(2-nitroprop-1-en-1-yl)benzene
CID 261482
Benzene, ((3E)-4-nitro-3-pentenyl)-
CID 6451259
(Z)-5-nitro-6-phenylhex-5-en-2-one
CID 70681990
3-Buten-2-one, 3-nitro-4-phenyl-, (E)-
CID 2193822
[(Z)-2-nitrobut-1-enyl]benzene
CID 12328614
beta-Ethyl-beta-nitrostyrene
CID 229653

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3-nitro-6-phenylhexa-3,5-dien-2-one?
The IUPAC name of (3Z,5E)-3-nitro-6-phenylhexa-3,5-dien-2-one (CID 2185369) is (3Z,5E)-3-nitro-6-phenylhexa-3,5-dien-2-one.
What is the SMILES notation for (3Z,5E)-3-nitro-6-phenylhexa-3,5-dien-2-one?
The canonical SMILES for (3Z,5E)-3-nitro-6-phenylhexa-3,5-dien-2-one is CC(=O)/C(=C/C=C/c1ccccc1)[N+](=O)[O-].
What is the InChIKey of (3Z,5E)-3-nitro-6-phenylhexa-3,5-dien-2-one?
The InChIKey is TTWZJFILRUDSLY-VQDMZCOGSA-N. The full InChI is InChI=1S/C12H11NO3/c1-10(14)12(13(15)16)9-5-8-11-6-3-2-4-7-11/h2-9H,1H3/b8-5+,12-9-.
What are the key properties of (3Z,5E)-3-nitro-6-phenylhexa-3,5-dien-2-one?
(3Z,5E)-3-nitro-6-phenylhexa-3,5-dien-2-one has a molecular weight of 217.22 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3-nitro-6-phenylhexa-3,5-dien-2-one is sourced from PubChem (CID 2185369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).