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

C12H13NO3 — CID 70681990

IUPAC(Z)-5-nitro-6-phenylhex-5-en-2-one
SMILESCC(=O)CC/C(=C/C1=CC=CC=C1)/[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-XFXZXTDPSA-N
MW219.24 g/mol
LogP2.00
Rot. Bonds4

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

(Z)-5-nitro-6-phenylhex-5-en-2-one (PubChem CID 70681990) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (Z)-5-nitro-6-phenylhex-5-en-2-one.

Molecular Properties

Compound Name(Z)-5-nitro-6-phenylhex-5-en-2-one
PubChem CID70681990
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(Z)-5-nitro-6-phenylhex-5-en-2-one
SMILESCC(=O)CC/C(=C/C1=CC=CC=C1)/[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-XFXZXTDPSA-N
XLogP2.00
TPSA62.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity285

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.00
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)-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
(E)-4-Nitro-5-phenyl-pent-4-enoic acid ethyl ester
CID 5859465

Frequently Asked Questions

What is the IUPAC name of (Z)-5-nitro-6-phenylhex-5-en-2-one?
The IUPAC name of (Z)-5-nitro-6-phenylhex-5-en-2-one (CID 70681990) is (Z)-5-nitro-6-phenylhex-5-en-2-one.
What is the SMILES notation for (Z)-5-nitro-6-phenylhex-5-en-2-one?
The canonical SMILES for (Z)-5-nitro-6-phenylhex-5-en-2-one is CC(=O)CC/C(=C/C1=CC=CC=C1)/[N+](=O)[O-].
What is the InChIKey of (Z)-5-nitro-6-phenylhex-5-en-2-one?
The InChIKey is XMDDSUNXUZASKP-XFXZXTDPSA-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 (Z)-5-nitro-6-phenylhex-5-en-2-one?
(Z)-5-nitro-6-phenylhex-5-en-2-one has a molecular weight of 219.24 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-nitro-6-phenylhex-5-en-2-one is sourced from PubChem (CID 70681990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).