4-chloro-N-[4-(2,2-dicyanoethenyl)phenyl]-3-nitrobenzamide

C17H9ClN4O3 — CID 1009779

IUPAC4-chloro-N-[4-(2,2-dicyanoethenyl)phenyl]-3-nitrobenzamide
SMILESN#CC(C#N)=Cc1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H9ClN4O3/c18-15-6-3-13(8-16(15)22(24)25)17(23)21-14-4-1-11(2-5-14)7-12(9-19)10-20/h1-8H,(H,21,23)
InChIKeyFGJIMHMESDXYPI-UHFFFAOYSA-N
MW352.74 g/mol
LogP3.93
Rot. Bonds4

About 4-chloro-N-[4-(2,2-dicyanoethenyl)phenyl]-3-nitrobenzamide

4-chloro-N-[4-(2,2-dicyanoethenyl)phenyl]-3-nitrobenzamide (PubChem CID 1009779) has the molecular formula C17H9ClN4O3 and a molecular weight of 352.74 g/mol. Its IUPAC name is 4-chloro-N-[4-(2,2-dicyanoethenyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-(2,2-dicyanoethenyl)phenyl]-3-nitrobenzamide
PubChem CID1009779
Molecular FormulaC17H9ClN4O3
Molecular Weight352.74 g/mol
Exact Mass352.04
IUPAC Name4-chloro-N-[4-(2,2-dicyanoethenyl)phenyl]-3-nitrobenzamide
SMILESN#CC(C#N)=Cc1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H9ClN4O3/c18-15-6-3-13(8-16(15)22(24)25)17(23)21-14-4-1-11(2-5-14)7-12(9-19)10-20/h1-8H,(H,21,23)
InChIKeyFGJIMHMESDXYPI-UHFFFAOYSA-N
XLogP3.93
TPSA119.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.74
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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

4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3385354
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide
CID 17111352
4-chloro-N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 874387
4-chloro-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 956247
(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126382280
(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 19173103
N-[4-(acetylcarbamothioylamino)phenyl]-4-chloro-3-nitrobenzamide
CID 5230072
4-chloro-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 2119680
4-chloro-3-nitro-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 1366188
N-(4-butylphenyl)-4-chloro-3-nitrobenzamide
CID 3453151
3-chloro-N-(4-chloro-3-nitrophenyl)-4-iodobenzamide
CID 103221361

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(2,2-dicyanoethenyl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[4-(2,2-dicyanoethenyl)phenyl]-3-nitrobenzamide (CID 1009779) is 4-chloro-N-[4-(2,2-dicyanoethenyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[4-(2,2-dicyanoethenyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[4-(2,2-dicyanoethenyl)phenyl]-3-nitrobenzamide is N#CC(C#N)=Cc1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-chloro-N-[4-(2,2-dicyanoethenyl)phenyl]-3-nitrobenzamide?
The InChIKey is FGJIMHMESDXYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClN4O3/c18-15-6-3-13(8-16(15)22(24)25)17(23)21-14-4-1-11(2-5-14)7-12(9-19)10-20/h1-8H,(H,21,23).
What are the key properties of 4-chloro-N-[4-(2,2-dicyanoethenyl)phenyl]-3-nitrobenzamide?
4-chloro-N-[4-(2,2-dicyanoethenyl)phenyl]-3-nitrobenzamide has a molecular weight of 352.74 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(2,2-dicyanoethenyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 1009779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).