methyl 3-(2H-benzotriazol-5-yl)prop-2-enoate

C10H9N3O2 — CID 169479108

IUPACmethyl 3-(2H-benzotriazol-5-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2n[nH]nc2c1
InChIInChI=1S/C10H9N3O2/c1-15-10(14)5-3-7-2-4-8-9(6-7)12-13-11-8/h2-6H,1H3,(H,11,12,13)
InChIKeyISEQMGFMIHINLI-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.14
Rot. Bonds2

About methyl 3-(2H-benzotriazol-5-yl)prop-2-enoate

methyl 3-(2H-benzotriazol-5-yl)prop-2-enoate (PubChem CID 169479108) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is methyl 3-(2H-benzotriazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(2H-benzotriazol-5-yl)prop-2-enoate
PubChem CID169479108
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Namemethyl 3-(2H-benzotriazol-5-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2n[nH]nc2c1
InChIInChI=1S/C10H9N3O2/c1-15-10(14)5-3-7-2-4-8-9(6-7)12-13-11-8/h2-6H,1H3,(H,11,12,13)
InChIKeyISEQMGFMIHINLI-UHFFFAOYSA-N
XLogP1.14
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.14
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

methyl 3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoate
CID 169479121
methyl (E)-3-(4-formyl-3-methylphenyl)prop-2-enoate
CID 138643130
methyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54338609
ethyl 4-(2H-benzotriazol-5-yl)but-3-enoate
CID 170796295
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl 3-(4-chloroquinolin-7-yl)prop-2-enoate
CID 169479536
methyl 3-[2-(aminomethyl)-1-methylbenzimidazol-5-yl]prop-2-enoate
CID 68616993
methyl (E)-3-(6-acetamido-3-pyridinyl)prop-2-enoate
CID 86754877
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
methyl (E)-3-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]prop-2-enoate
CID 101358930
methyl (E)-3-(4-bromo-3-hydroxyphenyl)prop-2-enoate
CID 12641155
methyl (E)-3-[7-[(E)-3-methoxy-3-oxoprop-1-enyl]-9H-fluoren-2-yl]prop-2-enoate
CID 19261502

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2H-benzotriazol-5-yl)prop-2-enoate?
The IUPAC name of methyl 3-(2H-benzotriazol-5-yl)prop-2-enoate (CID 169479108) is methyl 3-(2H-benzotriazol-5-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(2H-benzotriazol-5-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(2H-benzotriazol-5-yl)prop-2-enoate is COC(=O)C=Cc1ccc2n[nH]nc2c1.
What is the InChIKey of methyl 3-(2H-benzotriazol-5-yl)prop-2-enoate?
The InChIKey is ISEQMGFMIHINLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c1-15-10(14)5-3-7-2-4-8-9(6-7)12-13-11-8/h2-6H,1H3,(H,11,12,13).
What are the key properties of methyl 3-(2H-benzotriazol-5-yl)prop-2-enoate?
methyl 3-(2H-benzotriazol-5-yl)prop-2-enoate has a molecular weight of 203.20 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2H-benzotriazol-5-yl)prop-2-enoate is sourced from PubChem (CID 169479108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).