5-chloro-2-(2,2-dicyanoethenylamino)-N-methylbenzamide

C12H9ClN4O — CID 168542038

IUPAC5-chloro-2-(2,2-dicyanoethenylamino)-N-methylbenzamide
SMILESCNC(=O)c1cc(Cl)ccc1NC=C(C#N)C#N
InChIInChI=1S/C12H9ClN4O/c1-16-12(18)10-4-9(13)2-3-11(10)17-7-8(5-14)6-15/h2-4,7,17H,1H3,(H,16,18)
InChIKeyUNBMMICDDUQQBG-UHFFFAOYSA-N
MW260.68 g/mol
LogP2.04
Rot. Bonds3

About 5-chloro-2-(2,2-dicyanoethenylamino)-N-methylbenzamide

5-chloro-2-(2,2-dicyanoethenylamino)-N-methylbenzamide (PubChem CID 168542038) has the molecular formula C12H9ClN4O and a molecular weight of 260.68 g/mol. Its IUPAC name is 5-chloro-2-(2,2-dicyanoethenylamino)-N-methylbenzamide.

Molecular Properties

Compound Name5-chloro-2-(2,2-dicyanoethenylamino)-N-methylbenzamide
PubChem CID168542038
Molecular FormulaC12H9ClN4O
Molecular Weight260.68 g/mol
Exact Mass260.05
IUPAC Name5-chloro-2-(2,2-dicyanoethenylamino)-N-methylbenzamide
SMILESCNC(=O)c1cc(Cl)ccc1NC=C(C#N)C#N
InChIInChI=1S/C12H9ClN4O/c1-16-12(18)10-4-9(13)2-3-11(10)17-7-8(5-14)6-15/h2-4,7,17H,1H3,(H,16,18)
InChIKeyUNBMMICDDUQQBG-UHFFFAOYSA-N
XLogP2.04
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]-N-methylbenzamide
CID 169338329
N-[4-chloro-2-(2,2-dicyanoethenylamino)phenyl]-2-methoxyacetamide
CID 168544425
2-(3-aminopropanoylamino)-5-chloro-N-methylbenzamide
CID 119284267
5-chloro-N-(4-cyanophenyl)-2-(methylamino)benzamide
CID 62166046
5-chloro-N-methyl-2-sulfanylbenzamide
CID 123328239
propan-2-yl 2-cyano-3-[2,5-dichloro-3-(methylcarbamoyl)anilino]prop-2-enoate
CID 70627822
4-[(4-chloro-2-cyanoanilino)methyl]-N-methylbenzamide
CID 133285780
2-(2,2-dicyanoethenylamino)-N-(2,4-dimethylphenyl)benzamide
CID 168541901
2,4-dichloro-N-[3-(2,2-dicyanoethenylamino)phenyl]benzamide
CID 168543040
5-chloro-N-(4-cyanophenyl)-2-(ethylamino)benzamide
CID 62166224
5-chloro-N-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzamide;hydrochloride
CID 119713991
4-chloro-N-[3-(2,2-dicyanoethenylamino)phenyl]benzamide
CID 168542960

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2,2-dicyanoethenylamino)-N-methylbenzamide?
The IUPAC name of 5-chloro-2-(2,2-dicyanoethenylamino)-N-methylbenzamide (CID 168542038) is 5-chloro-2-(2,2-dicyanoethenylamino)-N-methylbenzamide.
What is the SMILES notation for 5-chloro-2-(2,2-dicyanoethenylamino)-N-methylbenzamide?
The canonical SMILES for 5-chloro-2-(2,2-dicyanoethenylamino)-N-methylbenzamide is CNC(=O)c1cc(Cl)ccc1NC=C(C#N)C#N.
What is the InChIKey of 5-chloro-2-(2,2-dicyanoethenylamino)-N-methylbenzamide?
The InChIKey is UNBMMICDDUQQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O/c1-16-12(18)10-4-9(13)2-3-11(10)17-7-8(5-14)6-15/h2-4,7,17H,1H3,(H,16,18).
What are the key properties of 5-chloro-2-(2,2-dicyanoethenylamino)-N-methylbenzamide?
5-chloro-2-(2,2-dicyanoethenylamino)-N-methylbenzamide has a molecular weight of 260.68 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2,2-dicyanoethenylamino)-N-methylbenzamide is sourced from PubChem (CID 168542038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).