2-(3-fluoro-4-methoxyphenyl)-3-oxopentanenitrile

C12H12FNO2 — CID 82114447

IUPAC2-(3-fluoro-4-methoxyphenyl)-3-oxopentanenitrile
SMILESCCC(=O)C(C#N)c1ccc(OC)c(F)c1
InChIInChI=1S/C12H12FNO2/c1-3-11(15)9(7-14)8-4-5-12(16-2)10(13)6-8/h4-6,9H,3H2,1-2H3
InChIKeyUNUUIXGQXBQPLB-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.42
Rot. Bonds4

About 2-(3-fluoro-4-methoxyphenyl)-3-oxopentanenitrile

2-(3-fluoro-4-methoxyphenyl)-3-oxopentanenitrile (PubChem CID 82114447) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)-3-oxopentanenitrile.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)-3-oxopentanenitrile
PubChem CID82114447
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name2-(3-fluoro-4-methoxyphenyl)-3-oxopentanenitrile
SMILESCCC(=O)C(C#N)c1ccc(OC)c(F)c1
InChIInChI=1S/C12H12FNO2/c1-3-11(15)9(7-14)8-4-5-12(16-2)10(13)6-8/h4-6,9H,3H2,1-2H3
InChIKeyUNUUIXGQXBQPLB-UHFFFAOYSA-N
XLogP2.42
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dimethoxyphenyl)-3-oxooctanenitrile
CID 43157026
(2R)-2-(2-methoxyphenyl)-3-oxopentanenitrile
CID 93260273
2-cyano-2-(3-ethyl-4-methoxyphenyl)acetic acid
CID 82114135
diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate
CID 62795748
2-(4-methylphenyl)-3-oxopentanenitrile
CID 11074143
1,1-bis(3-fluoro-4-methoxyphenyl)propan-2-yl propanoate
CID 145114351
2-(3-chloro-4-methoxyphenyl)-5-methoxy-3-oxopentanenitrile
CID 112511045
methyl (2S)-2-amino-2-(3-fluoro-4-methoxyphenyl)acetate
CID 171201488
2-(3-fluoro-4-methoxybenzoyl)butanenitrile
CID 62919553
N-[1-(3-fluoro-4-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 163636130
(2S)-2-(4-bromophenyl)-3-oxopentanenitrile
CID 93025651
(2R)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 92983104

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-3-oxopentanenitrile?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-3-oxopentanenitrile (CID 82114447) is 2-(3-fluoro-4-methoxyphenyl)-3-oxopentanenitrile.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)-3-oxopentanenitrile?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)-3-oxopentanenitrile is CCC(=O)C(C#N)c1ccc(OC)c(F)c1.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)-3-oxopentanenitrile?
The InChIKey is UNUUIXGQXBQPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-3-11(15)9(7-14)8-4-5-12(16-2)10(13)6-8/h4-6,9H,3H2,1-2H3.
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)-3-oxopentanenitrile?
2-(3-fluoro-4-methoxyphenyl)-3-oxopentanenitrile has a molecular weight of 221.23 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyphenyl)-3-oxopentanenitrile is sourced from PubChem (CID 82114447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).