3-chloro-2-hydroxyimino-1-phenylpropan-1-one

C9H8ClNO2 — CID 71393685

IUPAC3-chloro-2-hydroxyimino-1-phenylpropan-1-one
SMILESO=C(C(CCl)=NO)c1ccccc1
InChIInChI=1S/C9H8ClNO2/c10-6-8(11-13)9(12)7-4-2-1-3-5-7/h1-5,13H,6H2
InChIKeyQEOVONJZIGCEFS-UHFFFAOYSA-N
MW197.62 g/mol
LogP1.94
Rot. Bonds3

About 3-chloro-2-hydroxyimino-1-phenylpropan-1-one

3-chloro-2-hydroxyimino-1-phenylpropan-1-one (PubChem CID 71393685) has the molecular formula C9H8ClNO2 and a molecular weight of 197.62 g/mol. Its IUPAC name is 3-chloro-2-hydroxyimino-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-chloro-2-hydroxyimino-1-phenylpropan-1-one
PubChem CID71393685
Molecular FormulaC9H8ClNO2
Molecular Weight197.62 g/mol
Exact Mass197.02
IUPAC Name3-chloro-2-hydroxyimino-1-phenylpropan-1-one
SMILESO=C(C(CCl)=NO)c1ccccc1
InChIInChI=1S/C9H8ClNO2/c10-6-8(11-13)9(12)7-4-2-1-3-5-7/h1-5,13H,6H2
InChIKeyQEOVONJZIGCEFS-UHFFFAOYSA-N
XLogP1.94
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 3-chloro-2-hydroxyimino-1-phenylpropan-1-one?
The IUPAC name of 3-chloro-2-hydroxyimino-1-phenylpropan-1-one (CID 71393685) is 3-chloro-2-hydroxyimino-1-phenylpropan-1-one.
What is the SMILES notation for 3-chloro-2-hydroxyimino-1-phenylpropan-1-one?
The canonical SMILES for 3-chloro-2-hydroxyimino-1-phenylpropan-1-one is O=C(C(CCl)=NO)c1ccccc1.
What is the InChIKey of 3-chloro-2-hydroxyimino-1-phenylpropan-1-one?
The InChIKey is QEOVONJZIGCEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2/c10-6-8(11-13)9(12)7-4-2-1-3-5-7/h1-5,13H,6H2.
What are the key properties of 3-chloro-2-hydroxyimino-1-phenylpropan-1-one?
3-chloro-2-hydroxyimino-1-phenylpropan-1-one has a molecular weight of 197.62 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-hydroxyimino-1-phenylpropan-1-one is sourced from PubChem (CID 71393685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).