N-[(E)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]benzamide

C17H13N3O3 — CID 16740256

IUPACN-[(E)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]benzamide
SMILESN#C/C(=C\Nc1ccccc1O)C(=O)NC(=O)c1ccccc1
InChIInChI=1S/C17H13N3O3/c18-10-13(11-19-14-8-4-5-9-15(14)21)17(23)20-16(22)12-6-2-1-3-7-12/h1-9,11,19,21H,(H,20,22,23)/b13-11+
InChIKeyVERNPCIZZQLMEC-ACCUITESSA-N
MW307.31 g/mol
LogP2.17
Rot. Bonds4

About N-[(E)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]benzamide

N-[(E)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]benzamide (PubChem CID 16740256) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is N-[(E)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]benzamide.

Molecular Properties

Compound NameN-[(E)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]benzamide
PubChem CID16740256
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC NameN-[(E)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]benzamide
SMILESN#C/C(=C\Nc1ccccc1O)C(=O)NC(=O)c1ccccc1
InChIInChI=1S/C17H13N3O3/c18-10-13(11-19-14-8-4-5-9-15(14)21)17(23)20-16(22)12-6-2-1-3-7-12/h1-9,11,19,21H,(H,20,22,23)/b13-11+
InChIKeyVERNPCIZZQLMEC-ACCUITESSA-N
XLogP2.17
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_C(3)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]propanoic acid
CID 108844772
(Z)-3-(2-bromoanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855375
methyl (Z)-2-benzamido-3-(2-hydroxyanilino)prop-2-enoate
CID 14443750
(Z)-N-(3-chlorophenyl)-2-cyano-3-(2-hydroxyanilino)prop-2-enamide
CID 108860407
(Z)-2-cyano-N-(2-hydroxyphenyl)-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108855249
N-carbonocyanidoylbenzamide
CID 121227366
3-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819511
(Z)-2-cyano-3-(2-hydroxyanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840720
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108826655
(Z)-N-benzyl-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide
CID 108842160
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855126
(Z)-2-cyano-3-(2-hydroxyanilino)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861125

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]benzamide?
The IUPAC name of N-[(E)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]benzamide (CID 16740256) is N-[(E)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]benzamide.
What is the SMILES notation for N-[(E)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]benzamide?
The canonical SMILES for N-[(E)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]benzamide is N#C/C(=C\Nc1ccccc1O)C(=O)NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]benzamide?
The InChIKey is VERNPCIZZQLMEC-ACCUITESSA-N. The full InChI is InChI=1S/C17H13N3O3/c18-10-13(11-19-14-8-4-5-9-15(14)21)17(23)20-16(22)12-6-2-1-3-7-12/h1-9,11,19,21H,(H,20,22,23)/b13-11+.
What are the key properties of N-[(E)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]benzamide?
N-[(E)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]benzamide has a molecular weight of 307.31 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]benzamide is sourced from PubChem (CID 16740256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).