4-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]but-2-enoate

C16H11N4O3- — CID 6935967

IUPAC4-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]but-2-enoate
SMILESO=C([O-])C=CC(=O)Nc1ccc2nn(-c3ccccc3)nc2c1
InChIInChI=1S/C16H12N4O3/c21-15(8-9-16(22)23)17-11-6-7-13-14(10-11)19-20(18-13)12-4-2-1-3-5-12/h1-10H,(H,17,21)(H,22,23)/p-1
InChIKeyGRNMMDSVABNWJT-UHFFFAOYSA-M
MW307.29 g/mol
LogP0.67
Rot. Bonds4

About 4-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]but-2-enoate

4-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]but-2-enoate (PubChem CID 6935967) has the molecular formula C16H11N4O3- and a molecular weight of 307.29 g/mol. Its IUPAC name is 4-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]but-2-enoate.

Molecular Properties

Compound Name4-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]but-2-enoate
PubChem CID6935967
Molecular FormulaC16H11N4O3-
Molecular Weight307.29 g/mol
Exact Mass307.08
IUPAC Name4-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]but-2-enoate
SMILESO=C([O-])C=CC(=O)Nc1ccc2nn(-c3ccccc3)nc2c1
InChIInChI=1S/C16H12N4O3/c21-15(8-9-16(22)23)17-11-6-7-13-14(10-11)19-20(18-13)12-4-2-1-3-5-12/h1-10H,(H,17,21)(H,22,23)/p-1
InChIKeyGRNMMDSVABNWJT-UHFFFAOYSA-M
XLogP0.67
TPSA99.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 50.67
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

(Z)-3-(furan-2-yl)-N-(2-phenylbenzotriazol-5-yl)prop-2-enamide
CID 2298805
N-(2-phenylbenzotriazol-5-yl)pentanamide
CID 17219676
(E)-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-phenylprop-2-enamide
CID 1370083
4-bromo-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 3116199
2-bromo-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 17219663
N-(2-phenylbenzotriazol-5-yl)naphthalene-1-carboxamide
CID 3116204
3,5-dinitro-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 3117220
N-[2-(4-hydroxyphenyl)benzotriazol-5-yl]prop-2-enamide
CID 57202084
dimethyl (E)-2-[(2-phenylbenzotriazol-5-yl)amino]but-2-enedioate
CID 168566704
N-[2-(3-chlorophenyl)benzotriazol-5-yl]benzamide
CID 740259
2,5-dichloro-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 17219665
(E)-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 17219741

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]but-2-enoate?
The IUPAC name of 4-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]but-2-enoate (CID 6935967) is 4-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]but-2-enoate.
What is the SMILES notation for 4-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]but-2-enoate?
The canonical SMILES for 4-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]but-2-enoate is O=C([O-])C=CC(=O)Nc1ccc2nn(-c3ccccc3)nc2c1.
What is the InChIKey of 4-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]but-2-enoate?
The InChIKey is GRNMMDSVABNWJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12N4O3/c21-15(8-9-16(22)23)17-11-6-7-13-14(10-11)19-20(18-13)12-4-2-1-3-5-12/h1-10H,(H,17,21)(H,22,23)/p-1.
What are the key properties of 4-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]but-2-enoate?
4-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]but-2-enoate has a molecular weight of 307.29 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]but-2-enoate is sourced from PubChem (CID 6935967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).