2-(benzotriazol-1-yl)prop-2-enoic acid

C9H7N3O2 — CID 174497195

IUPAC2-(benzotriazol-1-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)n1nnc2ccccc21
InChIInChI=1S/C9H7N3O2/c1-6(9(13)14)12-8-5-3-2-4-7(8)10-11-12/h2-5H,1H2,(H,13,14)
InChIKeyYKWIGLPJMLEYBW-UHFFFAOYSA-N
MW189.17 g/mol
LogP0.99
Rot. Bonds2

About 2-(benzotriazol-1-yl)prop-2-enoic acid

2-(benzotriazol-1-yl)prop-2-enoic acid (PubChem CID 174497195) has the molecular formula C9H7N3O2 and a molecular weight of 189.17 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)prop-2-enoic acid
PubChem CID174497195
Molecular FormulaC9H7N3O2
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC Name2-(benzotriazol-1-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)n1nnc2ccccc21
InChIInChI=1S/C9H7N3O2/c1-6(9(13)14)12-8-5-3-2-4-7(8)10-11-12/h2-5H,1H2,(H,13,14)
InChIKeyYKWIGLPJMLEYBW-UHFFFAOYSA-N
XLogP0.99
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(benzotriazol-1-yl)-N-methyl-2-oxo-N-phenylacetamide
CID 3770861
N-ethyl-N-phenylbenzotriazole-1-carboxamide
CID 66688521
(3S)-1-(benzotriazol-1-yl)-3-phenylbutan-1-one
CID 40567507
benzotriazol-1-yl(piperidin-1-yl)methanone;hydrochloride
CID 142638813
benzotriazol-1-yl-(3,5-dichlorophenyl)methanone
CID 146164024
benzotriazol-1-yl-[(1S,2S)-2-fluorocyclopropyl]methanone
CID 178012586
N'-methylbenzotriazole-1-carboximidamide
CID 55282851
1-[(Z)-2-chloro-1-fluoroethenyl]benzotriazole
CID 134987646
benzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone
CID 4952668
benzotriazol-1-yl-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanone
CID 1287646
[2-(benzotriazol-1-yl)-1-phenylprop-2-enoxy]-trimethylsilane
CID 3755858
benzotriazol-1-yl(9H-xanthen-9-yl)methanone
CID 4166721

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)prop-2-enoic acid?
The IUPAC name of 2-(benzotriazol-1-yl)prop-2-enoic acid (CID 174497195) is 2-(benzotriazol-1-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(benzotriazol-1-yl)prop-2-enoic acid?
The canonical SMILES for 2-(benzotriazol-1-yl)prop-2-enoic acid is C=C(C(=O)O)n1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)prop-2-enoic acid?
The InChIKey is YKWIGLPJMLEYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2/c1-6(9(13)14)12-8-5-3-2-4-7(8)10-11-12/h2-5H,1H2,(H,13,14).
What are the key properties of 2-(benzotriazol-1-yl)prop-2-enoic acid?
2-(benzotriazol-1-yl)prop-2-enoic acid has a molecular weight of 189.17 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)prop-2-enoic acid is sourced from PubChem (CID 174497195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).