1-(4-fluoro-2-hydroxybenzoyl)piperazine-2-carbonitrile

C12H12FN3O2 — CID 107015971

IUPAC1-(4-fluoro-2-hydroxybenzoyl)piperazine-2-carbonitrile
SMILESN#CC1CNCCN1C(=O)c1ccc(F)cc1O
InChIInChI=1S/C12H12FN3O2/c13-8-1-2-10(11(17)5-8)12(18)16-4-3-15-7-9(16)6-14/h1-2,5,9,15,17H,3-4,7H2
InChIKeyXEFVWJVPPWKVRE-UHFFFAOYSA-N
MW249.24 g/mol
LogP0.47
Rot. Bonds1

About 1-(4-fluoro-2-hydroxybenzoyl)piperazine-2-carbonitrile

1-(4-fluoro-2-hydroxybenzoyl)piperazine-2-carbonitrile (PubChem CID 107015971) has the molecular formula C12H12FN3O2 and a molecular weight of 249.24 g/mol. Its IUPAC name is 1-(4-fluoro-2-hydroxybenzoyl)piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-(4-fluoro-2-hydroxybenzoyl)piperazine-2-carbonitrile
PubChem CID107015971
Molecular FormulaC12H12FN3O2
Molecular Weight249.24 g/mol
Exact Mass249.09
IUPAC Name1-(4-fluoro-2-hydroxybenzoyl)piperazine-2-carbonitrile
SMILESN#CC1CNCCN1C(=O)c1ccc(F)cc1O
InChIInChI=1S/C12H12FN3O2/c13-8-1-2-10(11(17)5-8)12(18)16-4-3-15-7-9(16)6-14/h1-2,5,9,15,17H,3-4,7H2
InChIKeyXEFVWJVPPWKVRE-UHFFFAOYSA-N
XLogP0.47
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluoro-4-methylbenzoyl)piperazine-2-carbonitrile
CID 79086259
1-(4-ethylbenzoyl)piperazine-2-carbonitrile
CID 79085258
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-fluoro-2-hydroxyphenyl)methanone
CID 107015770
1-(2-chloro-6-fluorobenzoyl)piperazine-2-carbonitrile
CID 79085482
1-(3-fluoro-4-methoxybenzoyl)piperazine-2-carbonitrile
CID 79086554
1-(4-fluoro-2-methylbenzoyl)pyrrolidine-2-carbonitrile
CID 113399970
1-(4-fluoro-2-iodobenzoyl)pyrrolidine-2-carbonitrile
CID 114029268
1-(2-methoxypyridine-3-carbonyl)piperazine-2-carbonitrile
CID 79086365
(2,4-dihydroxyphenyl)-(2-methylpiperazin-1-yl)methanone
CID 62672945
1-(4-methoxybenzoyl)piperazine-2-carbonitrile
CID 79085900
1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazine-2-carbonitrile
CID 79086252
1-(1,3-dihydro-2-benzofuran-5-carbonyl)piperazine-2-carbonitrile
CID 79086360

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-hydroxybenzoyl)piperazine-2-carbonitrile?
The IUPAC name of 1-(4-fluoro-2-hydroxybenzoyl)piperazine-2-carbonitrile (CID 107015971) is 1-(4-fluoro-2-hydroxybenzoyl)piperazine-2-carbonitrile.
What is the SMILES notation for 1-(4-fluoro-2-hydroxybenzoyl)piperazine-2-carbonitrile?
The canonical SMILES for 1-(4-fluoro-2-hydroxybenzoyl)piperazine-2-carbonitrile is N#CC1CNCCN1C(=O)c1ccc(F)cc1O.
What is the InChIKey of 1-(4-fluoro-2-hydroxybenzoyl)piperazine-2-carbonitrile?
The InChIKey is XEFVWJVPPWKVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c13-8-1-2-10(11(17)5-8)12(18)16-4-3-15-7-9(16)6-14/h1-2,5,9,15,17H,3-4,7H2.
What are the key properties of 1-(4-fluoro-2-hydroxybenzoyl)piperazine-2-carbonitrile?
1-(4-fluoro-2-hydroxybenzoyl)piperazine-2-carbonitrile has a molecular weight of 249.24 g/mol, XLogP of 0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-hydroxybenzoyl)piperazine-2-carbonitrile is sourced from PubChem (CID 107015971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).