methyl (E)-3-(benzotriazol-1-yl)but-2-enoate

C11H11N3O2 — CID 121219039

IUPACmethyl (E)-3-(benzotriazol-1-yl)but-2-enoate
SMILESCOC(=O)/C=C(\C)n1nnc2ccccc21
InChIInChI=1S/C11H11N3O2/c1-8(7-11(15)16-2)14-10-6-4-3-5-9(10)12-13-14/h3-7H,1-2H3/b8-7+
InChIKeyVJVKPRMZTJJTCY-BQYQJAHWSA-N
MW217.23 g/mol
LogP1.47
Rot. Bonds2

About methyl (E)-3-(benzotriazol-1-yl)but-2-enoate

methyl (E)-3-(benzotriazol-1-yl)but-2-enoate (PubChem CID 121219039) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is methyl (E)-3-(benzotriazol-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(benzotriazol-1-yl)but-2-enoate
PubChem CID121219039
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Namemethyl (E)-3-(benzotriazol-1-yl)but-2-enoate
SMILESCOC(=O)/C=C(\C)n1nnc2ccccc21
InChIInChI=1S/C11H11N3O2/c1-8(7-11(15)16-2)14-10-6-4-3-5-9(10)12-13-14/h3-7H,1-2H3/b8-7+
InChIKeyVJVKPRMZTJJTCY-BQYQJAHWSA-N
XLogP1.47
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(benzotriazole-1-carbonyl)phenyl]acetamide
CID 3356312
N-(4-methoxyphenyl)benzotriazole-1-carboxamide
CID 87105229
methyl 6-(benzotriazole-1-carbonyl)pyridine-2-carboxylate
CID 121304473
1-(benzotriazol-1-yl)-2-(4-methylphenoxy)ethanone
CID 14896987
1-(benzotriazol-1-yl)-2-(2-methoxyphenyl)ethanone
CID 1202370
2-(benzotriazol-1-yl)prop-2-enoic acid
CID 174497195
2-(benzotriazol-1-yl)-N-methyl-2-oxo-N-phenylacetamide
CID 3770861
4-(benzotriazol-1-yl)-3-methylbut-2-enoic acid
CID 77005771
(3S)-3-amino-1-(benzotriazol-1-yl)pentane-1,4-dione
CID 121390098
1-[1-(3,3-diphenyloxiran-2-yl)prop-1-en-2-yl]benzotriazole
CID 3763542
1-(benzotriazol-1-yl)-3-(2-methoxyphenyl)propan-1-one
CID 58271079
tert-butyl N-[1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate
CID 3812742

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(benzotriazol-1-yl)but-2-enoate?
The IUPAC name of methyl (E)-3-(benzotriazol-1-yl)but-2-enoate (CID 121219039) is methyl (E)-3-(benzotriazol-1-yl)but-2-enoate.
What is the SMILES notation for methyl (E)-3-(benzotriazol-1-yl)but-2-enoate?
The canonical SMILES for methyl (E)-3-(benzotriazol-1-yl)but-2-enoate is COC(=O)/C=C(\C)n1nnc2ccccc21.
What is the InChIKey of methyl (E)-3-(benzotriazol-1-yl)but-2-enoate?
The InChIKey is VJVKPRMZTJJTCY-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-8(7-11(15)16-2)14-10-6-4-3-5-9(10)12-13-14/h3-7H,1-2H3/b8-7+.
What are the key properties of methyl (E)-3-(benzotriazol-1-yl)but-2-enoate?
methyl (E)-3-(benzotriazol-1-yl)but-2-enoate has a molecular weight of 217.23 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(benzotriazol-1-yl)but-2-enoate is sourced from PubChem (CID 121219039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).