2-amino-N-[(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide

C17H12ClN5O4 — CID 108853838

IUPAC2-amino-N-[(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide
SMILESN#C/C(=C/NC(=O)c1ccccc1N)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H12ClN5O4/c18-13-6-5-11(23(26)27)7-15(13)22-16(24)10(8-19)9-21-17(25)12-3-1-2-4-14(12)20/h1-7,9H,20H2,(H,21,25)(H,22,24)/b10-9-
InChIKeySTEZLWZKDAHBTQ-KTKRTIGZSA-N
MW385.77 g/mol
LogP2.61
Rot. Bonds5

About 2-amino-N-[(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide

2-amino-N-[(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide (PubChem CID 108853838) has the molecular formula C17H12ClN5O4 and a molecular weight of 385.77 g/mol. Its IUPAC name is 2-amino-N-[(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound Name2-amino-N-[(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide
PubChem CID108853838
Molecular FormulaC17H12ClN5O4
Molecular Weight385.77 g/mol
Exact Mass385.06
IUPAC Name2-amino-N-[(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide
SMILESN#C/C(=C/NC(=O)c1ccccc1N)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H12ClN5O4/c18-13-6-5-11(23(26)27)7-15(13)22-16(24)10(8-19)9-21-17(25)12-3-1-2-4-14(12)20/h1-7,9H,20H2,(H,21,25)(H,22,24)/b10-9-
InChIKeySTEZLWZKDAHBTQ-KTKRTIGZSA-N
XLogP2.61
TPSA151.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.77
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]benzamide
CID 108828945
(Z)-3-(2-bromoanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853883
2-amino-N-[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]benzamide
CID 108821872
(Z)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide
CID 108859407
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-cyanophenyl)prop-2-enamide
CID 108826590
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816524
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108853632
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108853627
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108853884
(Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853706
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(propylamino)prop-2-enamide
CID 108853620
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(4-sulfamoylanilino)prop-2-enamide
CID 108853678

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide?
The IUPAC name of 2-amino-N-[(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide (CID 108853838) is 2-amino-N-[(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for 2-amino-N-[(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for 2-amino-N-[(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide is N#C/C(=C/NC(=O)c1ccccc1N)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-amino-N-[(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide?
The InChIKey is STEZLWZKDAHBTQ-KTKRTIGZSA-N. The full InChI is InChI=1S/C17H12ClN5O4/c18-13-6-5-11(23(26)27)7-15(13)22-16(24)10(8-19)9-21-17(25)12-3-1-2-4-14(12)20/h1-7,9H,20H2,(H,21,25)(H,22,24)/b10-9-.
What are the key properties of 2-amino-N-[(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide?
2-amino-N-[(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide has a molecular weight of 385.77 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 108853838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).