2-(2-cyanoanilino)cyclobutane-1-carboxylic acid

C12H12N2O2 — CID 103234319

IUPAC2-(2-cyanoanilino)cyclobutane-1-carboxylic acid
SMILESN#Cc1ccccc1NC1CCC1C(=O)O
InChIInChI=1S/C12H12N2O2/c13-7-8-3-1-2-4-10(8)14-11-6-5-9(11)12(15)16/h1-4,9,11,14H,5-6H2,(H,15,16)
InChIKeyHKYHAWQDPSHELZ-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.83
Rot. Bonds3

About 2-(2-cyanoanilino)cyclobutane-1-carboxylic acid

2-(2-cyanoanilino)cyclobutane-1-carboxylic acid (PubChem CID 103234319) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-(2-cyanoanilino)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-cyanoanilino)cyclobutane-1-carboxylic acid
PubChem CID103234319
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2-(2-cyanoanilino)cyclobutane-1-carboxylic acid
SMILESN#Cc1ccccc1NC1CCC1C(=O)O
InChIInChI=1S/C12H12N2O2/c13-7-8-3-1-2-4-10(8)14-11-6-5-9(11)12(15)16/h1-4,9,11,14H,5-6H2,(H,15,16)
InChIKeyHKYHAWQDPSHELZ-UHFFFAOYSA-N
XLogP1.83
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-methylcyclobutyl)amino]benzonitrile
CID 130554324
2-(5-bromo-2-cyanoanilino)cyclopentane-1-carboxylic acid
CID 114901056
2-[(2-methylcyclohexyl)amino]benzonitrile
CID 43178607
2-(2-chloro-4-cyanoanilino)cyclobutane-1-carboxylic acid
CID 107808920
N-(2-cyanophenyl)-2-phenylcyclopropane-1-carboxamide
CID 3093789
1-N-(2-cyanophenyl)-2-N-cyclopropylcyclopropane-1,2-dicarboxamide
CID 109131004
2-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzonitrile
CID 43102820
2-(cyclopentylamino)benzonitrile
CID 10535560
2-(4-phenylanilino)cyclobutane-1-carboxylic acid
CID 103230394
(1R,2R,3S,4R)-3-[(2-cyanophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124681397
N-(2-cyanophenyl)-4-methylcyclohexane-1-carboxamide
CID 79005674
2-[(2-methoxycyclohexyl)amino]benzonitrile
CID 43762433

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoanilino)cyclobutane-1-carboxylic acid?
The IUPAC name of 2-(2-cyanoanilino)cyclobutane-1-carboxylic acid (CID 103234319) is 2-(2-cyanoanilino)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-(2-cyanoanilino)cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-(2-cyanoanilino)cyclobutane-1-carboxylic acid is N#Cc1ccccc1NC1CCC1C(=O)O.
What is the InChIKey of 2-(2-cyanoanilino)cyclobutane-1-carboxylic acid?
The InChIKey is HKYHAWQDPSHELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c13-7-8-3-1-2-4-10(8)14-11-6-5-9(11)12(15)16/h1-4,9,11,14H,5-6H2,(H,15,16).
What are the key properties of 2-(2-cyanoanilino)cyclobutane-1-carboxylic acid?
2-(2-cyanoanilino)cyclobutane-1-carboxylic acid has a molecular weight of 216.24 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoanilino)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 103234319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).