methyl (E)-3-[(2-methylbenzotriazol-5-yl)amino]prop-2-enoate

C11H12N4O2 — CID 10998868

IUPACmethyl (E)-3-[(2-methylbenzotriazol-5-yl)amino]prop-2-enoate
SMILESCOC(=O)/C=C/Nc1ccc2nn(C)nc2c1
InChIInChI=1S/C11H12N4O2/c1-15-13-9-4-3-8(7-10(9)14-15)12-6-5-11(16)17-2/h3-7,12H,1-2H3/b6-5+
InChIKeyOMQZXUMPKHRPTA-AATRIKPKSA-N
MW232.24 g/mol
LogP1.07
Rot. Bonds3

About methyl (E)-3-[(2-methylbenzotriazol-5-yl)amino]prop-2-enoate

methyl (E)-3-[(2-methylbenzotriazol-5-yl)amino]prop-2-enoate (PubChem CID 10998868) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is methyl (E)-3-[(2-methylbenzotriazol-5-yl)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2-methylbenzotriazol-5-yl)amino]prop-2-enoate
PubChem CID10998868
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Namemethyl (E)-3-[(2-methylbenzotriazol-5-yl)amino]prop-2-enoate
SMILESCOC(=O)/C=C/Nc1ccc2nn(C)nc2c1
InChIInChI=1S/C11H12N4O2/c1-15-13-9-4-3-8(7-10(9)14-15)12-6-5-11(16)17-2/h3-7,12H,1-2H3/b6-5+
InChIKeyOMQZXUMPKHRPTA-AATRIKPKSA-N
XLogP1.07
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(3,4-dimethylanilino)prop-2-enoate
CID 103234163
methyl (E)-3-(4-bromo-3-methylanilino)prop-2-enoate
CID 103232912
methyl (Z)-3-(4-bromoanilino)prop-2-enoate
CID 72735694
methyl (E)-3-(4-methylsulfonylanilino)prop-2-enoate
CID 103233941
2-methoxy-N-(2-methylbenzotriazol-5-yl)pyridine-3-carboxamide
CID 155909000
1-(2-methylbenzotriazol-5-yl)ethanone
CID 84750928
dimethyl (E)-2-[(2-phenylbenzotriazol-5-yl)amino]but-2-enedioate
CID 168566704
methyl (Z)-3-(2,4-dichloroanilino)prop-2-enoate
CID 134105159
dimethyl (E)-2-[(3-methylbenzimidazol-5-yl)amino]but-2-enedioate
CID 168566422
methyl (E)-3-(2-chloro-5-methylanilino)prop-2-enoate
CID 107636539
methyl (E)-3-(5-chloro-2-methoxyanilino)prop-2-enoate
CID 103233655
methyl (E)-3-[(3-bromoquinolin-8-yl)amino]prop-2-enoate
CID 103267542

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2-methylbenzotriazol-5-yl)amino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2-methylbenzotriazol-5-yl)amino]prop-2-enoate (CID 10998868) is methyl (E)-3-[(2-methylbenzotriazol-5-yl)amino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2-methylbenzotriazol-5-yl)amino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2-methylbenzotriazol-5-yl)amino]prop-2-enoate is COC(=O)/C=C/Nc1ccc2nn(C)nc2c1.
What is the InChIKey of methyl (E)-3-[(2-methylbenzotriazol-5-yl)amino]prop-2-enoate?
The InChIKey is OMQZXUMPKHRPTA-AATRIKPKSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-15-13-9-4-3-8(7-10(9)14-15)12-6-5-11(16)17-2/h3-7,12H,1-2H3/b6-5+.
What are the key properties of methyl (E)-3-[(2-methylbenzotriazol-5-yl)amino]prop-2-enoate?
methyl (E)-3-[(2-methylbenzotriazol-5-yl)amino]prop-2-enoate has a molecular weight of 232.24 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2-methylbenzotriazol-5-yl)amino]prop-2-enoate is sourced from PubChem (CID 10998868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).