6-acetyl-2-chloro-3-phenylmethoxybenzonitrile

C16H12ClNO2 — CID 91863645

IUPAC6-acetyl-2-chloro-3-phenylmethoxybenzonitrile
SMILESCC(=O)c1ccc(OCc2ccccc2)c(Cl)c1C#N
InChIInChI=1S/C16H12ClNO2/c1-11(19)13-7-8-15(16(17)14(13)9-18)20-10-12-5-3-2-4-6-12/h2-8H,10H2,1H3
InChIKeyUVACMWWQJCWJKL-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.99
Rot. Bonds4

About 6-acetyl-2-chloro-3-phenylmethoxybenzonitrile

6-acetyl-2-chloro-3-phenylmethoxybenzonitrile (PubChem CID 91863645) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 6-acetyl-2-chloro-3-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name6-acetyl-2-chloro-3-phenylmethoxybenzonitrile
PubChem CID91863645
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name6-acetyl-2-chloro-3-phenylmethoxybenzonitrile
SMILESCC(=O)c1ccc(OCc2ccccc2)c(Cl)c1C#N
InChIInChI=1S/C16H12ClNO2/c1-11(19)13-7-8-15(16(17)14(13)9-18)20-10-12-5-3-2-4-6-12/h2-8H,10H2,1H3
InChIKeyUVACMWWQJCWJKL-UHFFFAOYSA-N
XLogP3.99
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-chloro-4-phenylmethoxy-3-(trifluoromethyl)phenyl]ethanone
CID 91863406
3-acetyl-2-hydroxy-6-[(4-methylphenyl)methoxy]benzonitrile
CID 143234153
3-chloro-2-ethyl-4-phenylmethoxybenzoic acid
CID 67182822
1-(3,4-dichloro-2-phenylmethoxyphenyl)ethanone
CID 14203026
5-acetyl-2-phenylmethoxy-4-(trifluoromethyl)benzonitrile
CID 91864212
1-(2-bromo-3-iodo-4-phenylmethoxyphenyl)ethanone
CID 91863476
6-acetyl-2-fluoro-3-phenylmethoxybenzoic acid
CID 91863726
1-(4-ethyl-2-phenylmethoxyphenyl)ethanone
CID 122531292
1-[2-phenylmethoxy-4-(phenylmethoxymethyl)phenyl]ethanone
CID 147786681
2-(3-acetyl-2-methyl-6-phenylmethoxyphenyl)acetic acid
CID 91864276
2-(6-acetyl-2-methyl-3-phenylmethoxyphenyl)acetic acid
CID 91863973
6-acetyl-2-chloro-3-iodobenzonitrile
CID 171009930

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-chloro-3-phenylmethoxybenzonitrile?
The IUPAC name of 6-acetyl-2-chloro-3-phenylmethoxybenzonitrile (CID 91863645) is 6-acetyl-2-chloro-3-phenylmethoxybenzonitrile.
What is the SMILES notation for 6-acetyl-2-chloro-3-phenylmethoxybenzonitrile?
The canonical SMILES for 6-acetyl-2-chloro-3-phenylmethoxybenzonitrile is CC(=O)c1ccc(OCc2ccccc2)c(Cl)c1C#N.
What is the InChIKey of 6-acetyl-2-chloro-3-phenylmethoxybenzonitrile?
The InChIKey is UVACMWWQJCWJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c1-11(19)13-7-8-15(16(17)14(13)9-18)20-10-12-5-3-2-4-6-12/h2-8H,10H2,1H3.
What are the key properties of 6-acetyl-2-chloro-3-phenylmethoxybenzonitrile?
6-acetyl-2-chloro-3-phenylmethoxybenzonitrile has a molecular weight of 285.73 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-chloro-3-phenylmethoxybenzonitrile is sourced from PubChem (CID 91863645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).