benzotriazol-1-yl-[(1S,2S,4S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanone

C15H15N3O — CID 6541176

IUPACbenzotriazol-1-yl-[(1S,2S,4S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanone
SMILESC[C@]1(C(=O)n2nnc3ccccc32)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H15N3O/c1-15(9-10-6-7-11(15)8-10)14(19)18-13-5-3-2-4-12(13)16-17-18/h2-7,10-11H,8-9H2,1H3/t10-,11+,15-/m0/s1
InChIKeyIRLWUTSOOAFSNY-RWSFTLGLSA-N
MW253.31 g/mol
LogP2.67
Rot. Bonds1

About benzotriazol-1-yl-[(1S,2S,4S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanone

benzotriazol-1-yl-[(1S,2S,4S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanone (PubChem CID 6541176) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is benzotriazol-1-yl-[(1S,2S,4S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-[(1S,2S,4S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanone
PubChem CID6541176
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC Namebenzotriazol-1-yl-[(1S,2S,4S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanone
SMILESC[C@]1(C(=O)n2nnc3ccccc32)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H15N3O/c1-15(9-10-6-7-11(15)8-10)14(19)18-13-5-3-2-4-12(13)16-17-18/h2-7,10-11H,8-9H2,1H3/t10-,11+,15-/m0/s1
InChIKeyIRLWUTSOOAFSNY-RWSFTLGLSA-N
XLogP2.67
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzotriazol-1-yl-[(1S,2S)-2-fluorocyclopropyl]methanone
CID 178012586
(1S,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11861323
benzotriazol-1-yl-(4-methylcyclohexyl)methanone
CID 26794170
2-quinolin-4-yloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 167796932
(4S)-4-(benzotriazole-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one
CID 9400855
2-(benzotriazole-1-carbonyl)-4-methylcyclohexane-1-carboxylate
CID 59194264
2-(benzotriazol-1-yl)prop-2-enoic acid
CID 174497195
benzotriazol-1-yl(9H-xanthen-9-yl)methanone
CID 4166721
benzotriazol-1-yl-(5-methylfuran-2-yl)methanone
CID 5166982
benzotriazol-1-yl(piperidin-1-yl)methanone;hydrochloride
CID 142638813
1-(benzotriazol-1-yl)-2-(4-methylphenoxy)ethanone
CID 14896987
(1R,2R,4S)-N-(4-chlorophenyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 6979343

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-[(1S,2S,4S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanone?
The IUPAC name of benzotriazol-1-yl-[(1S,2S,4S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanone (CID 6541176) is benzotriazol-1-yl-[(1S,2S,4S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanone.
What is the SMILES notation for benzotriazol-1-yl-[(1S,2S,4S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanone?
The canonical SMILES for benzotriazol-1-yl-[(1S,2S,4S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanone is C[C@]1(C(=O)n2nnc3ccccc32)C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of benzotriazol-1-yl-[(1S,2S,4S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanone?
The InChIKey is IRLWUTSOOAFSNY-RWSFTLGLSA-N. The full InChI is InChI=1S/C15H15N3O/c1-15(9-10-6-7-11(15)8-10)14(19)18-13-5-3-2-4-12(13)16-17-18/h2-7,10-11H,8-9H2,1H3/t10-,11+,15-/m0/s1.
What are the key properties of benzotriazol-1-yl-[(1S,2S,4S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanone?
benzotriazol-1-yl-[(1S,2S,4S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanone has a molecular weight of 253.31 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-[(1S,2S,4S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanone is sourced from PubChem (CID 6541176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).