4-(benzotriazol-1-yl)-3-methylbut-2-enoic acid

C11H11N3O2 — CID 77005771

IUPAC4-(benzotriazol-1-yl)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)Cn1nnc2ccccc21
InChIInChI=1S/C11H11N3O2/c1-8(6-11(15)16)7-14-10-5-3-2-4-9(10)12-13-14/h2-6H,7H2,1H3,(H,15,16)
InChIKeyBJQUNHQUIXVUKQ-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.46
Rot. Bonds3

About 4-(benzotriazol-1-yl)-3-methylbut-2-enoic acid

4-(benzotriazol-1-yl)-3-methylbut-2-enoic acid (PubChem CID 77005771) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)-3-methylbut-2-enoic acid
PubChem CID77005771
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name4-(benzotriazol-1-yl)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)Cn1nnc2ccccc21
InChIInChI=1S/C11H11N3O2/c1-8(6-11(15)16)7-14-10-5-3-2-4-9(10)12-13-14/h2-6H,7H2,1H3,(H,15,16)
InChIKeyBJQUNHQUIXVUKQ-UHFFFAOYSA-N
XLogP1.46
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.46
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

sodium 2-(benzotriazol-1-yl)acetate
CID 23711121
acetic acid;1-octylbenzotriazole
CID 175150004
3-[2-(benzotriazol-1-yl)acetyl]oxypropyl 2-(benzotriazol-1-yl)acetate
CID 55567943
N-(benzotriazol-1-ylmethyl)propanamide
CID 3767707
2-(benzotriazol-1-yl)-N-benzyl-N-ethylacetamide
CID 166191100
1-(benzotriazol-1-yl)undecan-2-one
CID 3783486
2-(benzotriazol-1-yl)-N-[(Z)-1,1-diphenylpropan-2-ylideneamino]acetamide
CID 8975762
(2S)-3-(benzotriazol-1-yl)-2-methylpropanamide
CID 139088366
1,3-bis(benzotriazol-1-ylmethyl)-1,3-dimethylurea
CID 3839558
(E)-2-(benzotriazol-1-yl)-N-[(Z)-[2-(benzotriazol-1-yl)-1-phenylethylidene]amino]-1-phenylethanimine
CID 6525569
2-(benzotriazol-1-yl)-1-(4-phosphanylphenyl)ethanone
CID 174283691
2-(benzotriazol-1-yl)-N-(ethylcarbamoyl)acetamide
CID 7504393

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yl)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(benzotriazol-1-yl)-3-methylbut-2-enoic acid (CID 77005771) is 4-(benzotriazol-1-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(benzotriazol-1-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(benzotriazol-1-yl)-3-methylbut-2-enoic acid is CC(=CC(=O)O)Cn1nnc2ccccc21.
What is the InChIKey of 4-(benzotriazol-1-yl)-3-methylbut-2-enoic acid?
The InChIKey is BJQUNHQUIXVUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-8(6-11(15)16)7-14-10-5-3-2-4-9(10)12-13-14/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 4-(benzotriazol-1-yl)-3-methylbut-2-enoic acid?
4-(benzotriazol-1-yl)-3-methylbut-2-enoic acid has a molecular weight of 217.23 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yl)-3-methylbut-2-enoic acid is sourced from PubChem (CID 77005771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).