2-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide

C17H13ClN4O2 — CID 108824482

IUPAC2-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
SMILESN#C/C(=C/Nc1ccccc1C(N)=O)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C17H13ClN4O2/c18-13-6-2-4-8-15(13)22-17(24)11(9-19)10-21-14-7-3-1-5-12(14)16(20)23/h1-8,10,21H,(H2,20,23)(H,22,24)/b11-10-
InChIKeyHFPBPWQPXMCUGY-KHPPLWFESA-N
MW340.77 g/mol
LogP2.90
Rot. Bonds5

About 2-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide

2-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide (PubChem CID 108824482) has the molecular formula C17H13ClN4O2 and a molecular weight of 340.77 g/mol. Its IUPAC name is 2-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide.

Molecular Properties

Compound Name2-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
PubChem CID108824482
Molecular FormulaC17H13ClN4O2
Molecular Weight340.77 g/mol
Exact Mass340.07
IUPAC Name2-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
SMILESN#C/C(=C/Nc1ccccc1C(N)=O)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C17H13ClN4O2/c18-13-6-2-4-8-15(13)22-17(24)11(9-19)10-21-14-7-3-1-5-12(14)16(20)23/h1-8,10,21H,(H2,20,23)(H,22,24)/b11-10-
InChIKeyHFPBPWQPXMCUGY-KHPPLWFESA-N
XLogP2.90
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108850119
2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]benzamide
CID 108822992
(Z)-N-(2-chlorophenyl)-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108824467
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2-ethylanilino)prop-2-enamide
CID 108824495
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enamide
CID 108824561
2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108856823
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,4-dimethylanilino)prop-2-enamide
CID 108824365
(Z)-N-(2-chlorophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108824566
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2-hydroxyethylamino)prop-2-enamide
CID 108824466
(Z)-N-(4-bromophenyl)-3-(2-chloroanilino)-2-cyanoprop-2-enamide
CID 108815712
2-[[(Z)-2-cyano-3-(cyclododecylamino)-3-oxoprop-1-enyl]amino]benzamide
CID 108862742
(Z)-N-(2-chlorophenyl)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide
CID 108824251

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide?
The IUPAC name of 2-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide (CID 108824482) is 2-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide.
What is the SMILES notation for 2-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide?
The canonical SMILES for 2-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide is N#C/C(=C/Nc1ccccc1C(N)=O)C(=O)Nc1ccccc1Cl.
What is the InChIKey of 2-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide?
The InChIKey is HFPBPWQPXMCUGY-KHPPLWFESA-N. The full InChI is InChI=1S/C17H13ClN4O2/c18-13-6-2-4-8-15(13)22-17(24)11(9-19)10-21-14-7-3-1-5-12(14)16(20)23/h1-8,10,21H,(H2,20,23)(H,22,24)/b11-10-.
What are the key properties of 2-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide?
2-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide has a molecular weight of 340.77 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide is sourced from PubChem (CID 108824482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).