(E)-5-nitro-6-phenylhex-5-en-2-one

C12H13NO3 — CID 11528637

IUPAC(E)-5-nitro-6-phenylhex-5-en-2-one
SMILESCC(=O)CC/C(=C\c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C12H13NO3/c1-10(14)7-8-12(13(15)16)9-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3/b12-9+
InChIKeyXMDDSUNXUZASKP-FMIVXFBMSA-N
MW219.24 g/mol
LogP2.67
Rot. Bonds5

About (E)-5-nitro-6-phenylhex-5-en-2-one

(E)-5-nitro-6-phenylhex-5-en-2-one (PubChem CID 11528637) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (E)-5-nitro-6-phenylhex-5-en-2-one.

Molecular Properties

Compound Name(E)-5-nitro-6-phenylhex-5-en-2-one
PubChem CID11528637
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(E)-5-nitro-6-phenylhex-5-en-2-one
SMILESCC(=O)CC/C(=C\c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C12H13NO3/c1-10(14)7-8-12(13(15)16)9-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3/b12-9+
InChIKeyXMDDSUNXUZASKP-FMIVXFBMSA-N
XLogP2.67
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-Phenyl-2-nitropropene
CID 1549520
[(1E)-2-Nitrobut-1-en-1-yl]benzene
CID 5355004
2-Nitro-1-phenylpropene
CID 12807
(Z)-(2-Nitroprop-1-enyl)benzene
CID 699484
Benzene, ((3E)-4-nitro-3-pentenyl)-
CID 6451259
(Z)-5-nitro-6-phenylhex-5-en-2-one
CID 70681990
(Z)-6-(4-chlorophenyl)-5-nitrohex-5-en-2-one
CID 70694607
3-Buten-2-one, 3-nitro-4-phenyl-, (E)-
CID 2193822
[(Z)-2-nitrobut-1-enyl]benzene
CID 12328614
5-Methyl-5-nitro-4-phenylhexan-2-one
CID 12737427
(2-Nitro-2-propenyl)benzene
CID 575754
(3Z,5E)-3-nitro-6-phenylhexa-3,5-dien-2-one
CID 2185369

Frequently Asked Questions

What is the IUPAC name of (E)-5-nitro-6-phenylhex-5-en-2-one?
The IUPAC name of (E)-5-nitro-6-phenylhex-5-en-2-one (CID 11528637) is (E)-5-nitro-6-phenylhex-5-en-2-one.
What is the SMILES notation for (E)-5-nitro-6-phenylhex-5-en-2-one?
The canonical SMILES for (E)-5-nitro-6-phenylhex-5-en-2-one is CC(=O)CC/C(=C\c1ccccc1)[N+](=O)[O-].
What is the InChIKey of (E)-5-nitro-6-phenylhex-5-en-2-one?
The InChIKey is XMDDSUNXUZASKP-FMIVXFBMSA-N. The full InChI is InChI=1S/C12H13NO3/c1-10(14)7-8-12(13(15)16)9-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3/b12-9+.
What are the key properties of (E)-5-nitro-6-phenylhex-5-en-2-one?
(E)-5-nitro-6-phenylhex-5-en-2-one has a molecular weight of 219.24 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-nitro-6-phenylhex-5-en-2-one is sourced from PubChem (CID 11528637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).