2-(benzotriazole-1-carbonyl)-4-methylcyclohexane-1-carboxylate

C15H16N3O3- — CID 59194264

IUPAC2-(benzotriazole-1-carbonyl)-4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)[O-])C(C(=O)n2nnc3ccccc32)C1
InChIInChI=1S/C15H17N3O3/c1-9-6-7-10(15(20)21)11(8-9)14(19)18-13-5-3-2-4-12(13)16-17-18/h2-5,9-11H,6-8H2,1H3,(H,20,21)/p-1
InChIKeyIAHDCNAGKVTKLB-UHFFFAOYSA-M
MW286.31 g/mol
LogP0.87
Rot. Bonds2

About 2-(benzotriazole-1-carbonyl)-4-methylcyclohexane-1-carboxylate

2-(benzotriazole-1-carbonyl)-4-methylcyclohexane-1-carboxylate (PubChem CID 59194264) has the molecular formula C15H16N3O3- and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-(benzotriazole-1-carbonyl)-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-(benzotriazole-1-carbonyl)-4-methylcyclohexane-1-carboxylate
PubChem CID59194264
Molecular FormulaC15H16N3O3-
Molecular Weight286.31 g/mol
Exact Mass286.12
IUPAC Name2-(benzotriazole-1-carbonyl)-4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)[O-])C(C(=O)n2nnc3ccccc32)C1
InChIInChI=1S/C15H17N3O3/c1-9-6-7-10(15(20)21)11(8-9)14(19)18-13-5-3-2-4-12(13)16-17-18/h2-5,9-11H,6-8H2,1H3,(H,20,21)/p-1
InChIKeyIAHDCNAGKVTKLB-UHFFFAOYSA-M
XLogP0.87
TPSA87.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(benzotriazole-1-carbonyl)-4-methylcyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzotriazol-1-yl-(4-methylcyclohexyl)methanone
CID 26794170
benzotriazol-1-yl-[(1S,2S)-2-fluorocyclopropyl]methanone
CID 178012586
(4S)-4-(benzotriazole-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one
CID 9400855
benzotriazol-1-yl(9H-xanthen-9-yl)methanone
CID 4166721
benzotriazol-1-yl-[1-(3-chlorophenyl)piperidin-4-yl]methanone
CID 17152960
2-(benzotriazol-1-yl)prop-2-enoic acid
CID 174497195
4-(benzotriazole-1-carbonyl)-1-(3-methylphenyl)pyrrolidin-2-one
CID 17120583
1-(1-cyclohexylprop-1-enyl)benzotriazole
CID 3753797
ethyl (2R)-3-(benzotriazol-1-yl)-2-cyclohexyl-3-oxopropanoate
CID 28661303
4-(benzotriazole-1-carbonyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 17080693
benzotriazol-1-yl-[(1S,2S,4S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanone
CID 6541176
(3S)-3-amino-1-(benzotriazol-1-yl)pentane-1,4-dione
CID 121390098

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazole-1-carbonyl)-4-methylcyclohexane-1-carboxylate?
The IUPAC name of 2-(benzotriazole-1-carbonyl)-4-methylcyclohexane-1-carboxylate (CID 59194264) is 2-(benzotriazole-1-carbonyl)-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for 2-(benzotriazole-1-carbonyl)-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for 2-(benzotriazole-1-carbonyl)-4-methylcyclohexane-1-carboxylate is CC1CCC(C(=O)[O-])C(C(=O)n2nnc3ccccc32)C1.
What is the InChIKey of 2-(benzotriazole-1-carbonyl)-4-methylcyclohexane-1-carboxylate?
The InChIKey is IAHDCNAGKVTKLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17N3O3/c1-9-6-7-10(15(20)21)11(8-9)14(19)18-13-5-3-2-4-12(13)16-17-18/h2-5,9-11H,6-8H2,1H3,(H,20,21)/p-1.
What are the key properties of 2-(benzotriazole-1-carbonyl)-4-methylcyclohexane-1-carboxylate?
2-(benzotriazole-1-carbonyl)-4-methylcyclohexane-1-carboxylate has a molecular weight of 286.31 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazole-1-carbonyl)-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 59194264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).