3-(5-chloro-2-methoxyphenyl)-5-iminocyclohexan-1-one

C13H14ClNO2 — CID 57018664

IUPAC3-(5-chloro-2-methoxyphenyl)-5-iminocyclohexan-1-one
SMILES[H]/N=C1\CC(=O)CC(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C13H14ClNO2/c1-17-13-3-2-9(14)6-12(13)8-4-10(15)7-11(16)5-8/h2-3,6,8,15H,4-5,7H2,1H3/b15-10-
InChIKeyQXZHNVHBUCIKMJ-GDNBJRDFSA-N
MW251.71 g/mol
LogP3.20
Rot. Bonds2

About 3-(5-chloro-2-methoxyphenyl)-5-iminocyclohexan-1-one

3-(5-chloro-2-methoxyphenyl)-5-iminocyclohexan-1-one (PubChem CID 57018664) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-5-iminocyclohexan-1-one.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-5-iminocyclohexan-1-one
PubChem CID57018664
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name3-(5-chloro-2-methoxyphenyl)-5-iminocyclohexan-1-one
SMILES[H]/N=C1\CC(=O)CC(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C13H14ClNO2/c1-17-13-3-2-9(14)6-12(13)8-4-10(15)7-11(16)5-8/h2-3,6,8,15H,4-5,7H2,1H3/b15-10-
InChIKeyQXZHNVHBUCIKMJ-GDNBJRDFSA-N
XLogP3.20
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-5-iminocyclohexan-1-one?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-5-iminocyclohexan-1-one (CID 57018664) is 3-(5-chloro-2-methoxyphenyl)-5-iminocyclohexan-1-one.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-5-iminocyclohexan-1-one?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-5-iminocyclohexan-1-one is [H]/N=C1\CC(=O)CC(c2cc(Cl)ccc2OC)C1.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-5-iminocyclohexan-1-one?
The InChIKey is QXZHNVHBUCIKMJ-GDNBJRDFSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-17-13-3-2-9(14)6-12(13)8-4-10(15)7-11(16)5-8/h2-3,6,8,15H,4-5,7H2,1H3/b15-10-.
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-5-iminocyclohexan-1-one?
3-(5-chloro-2-methoxyphenyl)-5-iminocyclohexan-1-one has a molecular weight of 251.71 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-5-iminocyclohexan-1-one is sourced from PubChem (CID 57018664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).