(E)-3-(4-chlorophenyl)-2-nitroprop-2-en-1-ol

C9H8ClNO3 — CID 42643202

IUPAC(E)-3-(4-chlorophenyl)-2-nitroprop-2-en-1-ol
SMILESO=[N+]([O-])/C(=C/c1ccc(Cl)cc1)CO
InChIInChI=1S/C9H8ClNO3/c10-8-3-1-7(2-4-8)5-9(6-12)11(13)14/h1-5,12H,6H2/b9-5+
InChIKeyMHXUZEOICLIWHY-WEVVVXLNSA-N
MW213.62 g/mol
LogP1.95
Rot. Bonds3

About (E)-3-(4-chlorophenyl)-2-nitroprop-2-en-1-ol

(E)-3-(4-chlorophenyl)-2-nitroprop-2-en-1-ol (PubChem CID 42643202) has the molecular formula C9H8ClNO3 and a molecular weight of 213.62 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-2-nitroprop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-2-nitroprop-2-en-1-ol
PubChem CID42643202
Molecular FormulaC9H8ClNO3
Molecular Weight213.62 g/mol
Exact Mass213.02
IUPAC Name(E)-3-(4-chlorophenyl)-2-nitroprop-2-en-1-ol
SMILESO=[N+]([O-])/C(=C/c1ccc(Cl)cc1)CO
InChIInChI=1S/C9H8ClNO3/c10-8-3-1-7(2-4-8)5-9(6-12)11(13)14/h1-5,12H,6H2/b9-5+
InChIKeyMHXUZEOICLIWHY-WEVVVXLNSA-N
XLogP1.95
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 51.95
H-Bond Donors ≤ 51
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 (E)-3-(4-chlorophenyl)-2-nitroprop-2-en-1-ol?
The IUPAC name of (E)-3-(4-chlorophenyl)-2-nitroprop-2-en-1-ol (CID 42643202) is (E)-3-(4-chlorophenyl)-2-nitroprop-2-en-1-ol.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-2-nitroprop-2-en-1-ol?
The canonical SMILES for (E)-3-(4-chlorophenyl)-2-nitroprop-2-en-1-ol is O=[N+]([O-])/C(=C/c1ccc(Cl)cc1)CO.
What is the InChIKey of (E)-3-(4-chlorophenyl)-2-nitroprop-2-en-1-ol?
The InChIKey is MHXUZEOICLIWHY-WEVVVXLNSA-N. The full InChI is InChI=1S/C9H8ClNO3/c10-8-3-1-7(2-4-8)5-9(6-12)11(13)14/h1-5,12H,6H2/b9-5+.
What are the key properties of (E)-3-(4-chlorophenyl)-2-nitroprop-2-en-1-ol?
(E)-3-(4-chlorophenyl)-2-nitroprop-2-en-1-ol has a molecular weight of 213.62 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-2-nitroprop-2-en-1-ol is sourced from PubChem (CID 42643202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).