2-(2H-benzotriazol-5-ylcarbamoyl)cyclobutane-1-carboxylic acid

C12H12N4O3 — CID 120974751

IUPAC2-(2H-benzotriazol-5-ylcarbamoyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)Nc1ccc2n[nH]nc2c1
InChIInChI=1S/C12H12N4O3/c17-11(7-2-3-8(7)12(18)19)13-6-1-4-9-10(5-6)15-16-14-9/h1,4-5,7-8H,2-3H2,(H,13,17)(H,18,19)(H,14,15,16)
InChIKeyZCAVWHOJXUPWKP-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.01
Rot. Bonds3

About 2-(2H-benzotriazol-5-ylcarbamoyl)cyclobutane-1-carboxylic acid

2-(2H-benzotriazol-5-ylcarbamoyl)cyclobutane-1-carboxylic acid (PubChem CID 120974751) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-(2H-benzotriazol-5-ylcarbamoyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2H-benzotriazol-5-ylcarbamoyl)cyclobutane-1-carboxylic acid
PubChem CID120974751
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name2-(2H-benzotriazol-5-ylcarbamoyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)Nc1ccc2n[nH]nc2c1
InChIInChI=1S/C12H12N4O3/c17-11(7-2-3-8(7)12(18)19)13-6-1-4-9-10(5-6)15-16-14-9/h1,4-5,7-8H,2-3H2,(H,13,17)(H,18,19)(H,14,15,16)
InChIKeyZCAVWHOJXUPWKP-UHFFFAOYSA-N
XLogP1.01
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R,4R)-N-(2H-benzotriazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 98850278
N-(2H-benzotriazol-5-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 119280134
9-amino-N-(2H-benzotriazol-5-yl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120991865
N-(2H-benzotriazol-5-yl)-1-methyl-6-oxo-2-phenylpiperidine-3-carboxamide
CID 122137918
2-[(2-methyl-1,3-benzoxazol-6-yl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120974727
trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 763889
2-(1H-indol-5-ylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120974701
2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120974356
2-(3H-benzimidazol-5-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 115165334
2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975675
3-[[(1R,2R)-2-carboxycyclohexanecarbonyl]amino]benzoic acid
CID 761879
trans-(1S,2S)-2-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40611123

Frequently Asked Questions

What is the IUPAC name of 2-(2H-benzotriazol-5-ylcarbamoyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 2-(2H-benzotriazol-5-ylcarbamoyl)cyclobutane-1-carboxylic acid (CID 120974751) is 2-(2H-benzotriazol-5-ylcarbamoyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-(2H-benzotriazol-5-ylcarbamoyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-(2H-benzotriazol-5-ylcarbamoyl)cyclobutane-1-carboxylic acid is O=C(O)C1CCC1C(=O)Nc1ccc2n[nH]nc2c1.
What is the InChIKey of 2-(2H-benzotriazol-5-ylcarbamoyl)cyclobutane-1-carboxylic acid?
The InChIKey is ZCAVWHOJXUPWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c17-11(7-2-3-8(7)12(18)19)13-6-1-4-9-10(5-6)15-16-14-9/h1,4-5,7-8H,2-3H2,(H,13,17)(H,18,19)(H,14,15,16).
What are the key properties of 2-(2H-benzotriazol-5-ylcarbamoyl)cyclobutane-1-carboxylic acid?
2-(2H-benzotriazol-5-ylcarbamoyl)cyclobutane-1-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 1.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-benzotriazol-5-ylcarbamoyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120974751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).