1-(4-cyano-3-methylphenyl)piperazine-2-carboxylic acid

C13H15N3O2 — CID 81279026

IUPAC1-(4-cyano-3-methylphenyl)piperazine-2-carboxylic acid
SMILESCc1cc(N2CCNCC2C(=O)O)ccc1C#N
InChIInChI=1S/C13H15N3O2/c1-9-6-11(3-2-10(9)7-14)16-5-4-15-8-12(16)13(17)18/h2-3,6,12,15H,4-5,8H2,1H3,(H,17,18)
InChIKeyKRFXVVFLLIPOAL-UHFFFAOYSA-N
MW245.28 g/mol
LogP0.73
Rot. Bonds2

About 1-(4-cyano-3-methylphenyl)piperazine-2-carboxylic acid

1-(4-cyano-3-methylphenyl)piperazine-2-carboxylic acid (PubChem CID 81279026) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-(4-cyano-3-methylphenyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-3-methylphenyl)piperazine-2-carboxylic acid
PubChem CID81279026
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name1-(4-cyano-3-methylphenyl)piperazine-2-carboxylic acid
SMILESCc1cc(N2CCNCC2C(=O)O)ccc1C#N
InChIInChI=1S/C13H15N3O2/c1-9-6-11(3-2-10(9)7-14)16-5-4-15-8-12(16)13(17)18/h2-3,6,12,15H,4-5,8H2,1H3,(H,17,18)
InChIKeyKRFXVVFLLIPOAL-UHFFFAOYSA-N
XLogP0.73
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-cyano-3-methylphenyl)-3-oxopiperazin-2-yl]acetic acid
CID 81273949
1-(4-cyano-3-methylphenyl)pyrrolidine-2-carboxamide
CID 81281732
1-(5-cyano-2-methylpyrimidin-4-yl)piperazine-2-carboxylic acid
CID 112755982
(2R)-1-(4-cyano-2-pyridinyl)piperazine-2-carboxylic acid
CID 97055411
1-(5-chloro-2-methylphenyl)piperazine-2-carboxylic acid
CID 83488497
1-(5-cyano-3-nitro-2-pyridinyl)piperazine-2-carboxylic acid
CID 103472391
2-[4-(4-cyano-3-methylphenyl)morpholin-2-yl]acetic acid
CID 81273848
4-(azetidin-1-yl)-2-methylbenzonitrile
CID 126980528
2-chloro-4-(2-methylpiperazin-1-yl)benzonitrile;ethane
CID 156712040
4-(azocan-1-yl)-2-methylbenzonitrile
CID 79019375
1-(3-bromo-4-cyanophenyl)piperidine-2-carboxylic acid
CID 107275315
2-methyl-4-(4-oxopiperidin-1-yl)benzonitrile
CID 79019443

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-3-methylphenyl)piperazine-2-carboxylic acid?
The IUPAC name of 1-(4-cyano-3-methylphenyl)piperazine-2-carboxylic acid (CID 81279026) is 1-(4-cyano-3-methylphenyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-3-methylphenyl)piperazine-2-carboxylic acid?
The canonical SMILES for 1-(4-cyano-3-methylphenyl)piperazine-2-carboxylic acid is Cc1cc(N2CCNCC2C(=O)O)ccc1C#N.
What is the InChIKey of 1-(4-cyano-3-methylphenyl)piperazine-2-carboxylic acid?
The InChIKey is KRFXVVFLLIPOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9-6-11(3-2-10(9)7-14)16-5-4-15-8-12(16)13(17)18/h2-3,6,12,15H,4-5,8H2,1H3,(H,17,18).
What are the key properties of 1-(4-cyano-3-methylphenyl)piperazine-2-carboxylic acid?
1-(4-cyano-3-methylphenyl)piperazine-2-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-3-methylphenyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 81279026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).