(Z)-6-(4-chlorophenyl)-5-nitrohex-5-en-2-one

C12H12ClNO3 — CID 70694607

IUPAC(Z)-6-(4-chlorophenyl)-5-nitrohex-5-en-2-one
SMILESCC(=O)CC/C(=C/c1ccc(Cl)cc1)[N+](=O)[O-]
InChIInChI=1S/C12H12ClNO3/c1-9(15)2-7-12(14(16)17)8-10-3-5-11(13)6-4-10/h3-6,8H,2,7H2,1H3/b12-8-
InChIKeyJXZBMSOFFVDFOX-WQLSENKSSA-N
MW253.69 g/mol
LogP3.33
Rot. Bonds5

About (Z)-6-(4-chlorophenyl)-5-nitrohex-5-en-2-one

(Z)-6-(4-chlorophenyl)-5-nitrohex-5-en-2-one (PubChem CID 70694607) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is (Z)-6-(4-chlorophenyl)-5-nitrohex-5-en-2-one.

Molecular Properties

Compound Name(Z)-6-(4-chlorophenyl)-5-nitrohex-5-en-2-one
PubChem CID70694607
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Name(Z)-6-(4-chlorophenyl)-5-nitrohex-5-en-2-one
SMILESCC(=O)CC/C(=C/c1ccc(Cl)cc1)[N+](=O)[O-]
InChIInChI=1S/C12H12ClNO3/c1-9(15)2-7-12(14(16)17)8-10-3-5-11(13)6-4-10/h3-6,8H,2,7H2,1H3/b12-8-
InChIKeyJXZBMSOFFVDFOX-WQLSENKSSA-N
XLogP3.33
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 53.33
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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Frequently Asked Questions

What is the IUPAC name of (Z)-6-(4-chlorophenyl)-5-nitrohex-5-en-2-one?
The IUPAC name of (Z)-6-(4-chlorophenyl)-5-nitrohex-5-en-2-one (CID 70694607) is (Z)-6-(4-chlorophenyl)-5-nitrohex-5-en-2-one.
What is the SMILES notation for (Z)-6-(4-chlorophenyl)-5-nitrohex-5-en-2-one?
The canonical SMILES for (Z)-6-(4-chlorophenyl)-5-nitrohex-5-en-2-one is CC(=O)CC/C(=C/c1ccc(Cl)cc1)[N+](=O)[O-].
What is the InChIKey of (Z)-6-(4-chlorophenyl)-5-nitrohex-5-en-2-one?
The InChIKey is JXZBMSOFFVDFOX-WQLSENKSSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-9(15)2-7-12(14(16)17)8-10-3-5-11(13)6-4-10/h3-6,8H,2,7H2,1H3/b12-8-.
What are the key properties of (Z)-6-(4-chlorophenyl)-5-nitrohex-5-en-2-one?
(Z)-6-(4-chlorophenyl)-5-nitrohex-5-en-2-one has a molecular weight of 253.69 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-(4-chlorophenyl)-5-nitrohex-5-en-2-one is sourced from PubChem (CID 70694607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).