3-cyano-N-(cyanomethyl)-N-ethylbenzamide

C12H11N3O — CID 47446256

IUPAC3-cyano-N-(cyanomethyl)-N-ethylbenzamide
SMILESCCN(CC#N)C(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H11N3O/c1-2-15(7-6-13)12(16)11-5-3-4-10(8-11)9-14/h3-5,8H,2,7H2,1H3
InChIKeyHPGICINYXMUJJH-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.54
Rot. Bonds3

About 3-cyano-N-(cyanomethyl)-N-ethylbenzamide

3-cyano-N-(cyanomethyl)-N-ethylbenzamide (PubChem CID 47446256) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 3-cyano-N-(cyanomethyl)-N-ethylbenzamide.

Molecular Properties

Compound Name3-cyano-N-(cyanomethyl)-N-ethylbenzamide
PubChem CID47446256
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name3-cyano-N-(cyanomethyl)-N-ethylbenzamide
SMILESCCN(CC#N)C(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H11N3O/c1-2-15(7-6-13)12(16)11-5-3-4-10(8-11)9-14/h3-5,8H,2,7H2,1H3
InChIKeyHPGICINYXMUJJH-UHFFFAOYSA-N
XLogP1.54
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-N-ethyl-N-(2-hydroxyethyl)benzamide
CID 60653626
3-cyano-N-ethyl-N-(2-methylprop-2-enyl)benzamide
CID 24697009
1-N,1-N,3-N,3-N-tetrakis(cyanomethyl)benzene-1,3-dicarboxamide
CID 668910
N-(cyanomethyl)-N-ethylquinoxaline-6-carboxamide
CID 55118335
3-(3-aminoprop-1-ynyl)-N,N-bis(cyanomethyl)benzamide
CID 54921681
3-cyano-N-[2-(dimethylamino)-2-oxoethyl]-N-propylbenzamide
CID 47356566
3-cyano-N-ethyl-N-(3-methylphenyl)benzamide
CID 60737545
3-cyano-N-ethyl-N-naphthalen-1-ylbenzamide
CID 43823026
3-cyano-N-ethyl-N-(1-methoxypropan-2-yl)benzamide
CID 54942871
N,N-ditert-butyl-3-cyanobenzamide
CID 59614204
3-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 51158448
3-(2-cyanoacetyl)benzonitrile
CID 23423882

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(cyanomethyl)-N-ethylbenzamide?
The IUPAC name of 3-cyano-N-(cyanomethyl)-N-ethylbenzamide (CID 47446256) is 3-cyano-N-(cyanomethyl)-N-ethylbenzamide.
What is the SMILES notation for 3-cyano-N-(cyanomethyl)-N-ethylbenzamide?
The canonical SMILES for 3-cyano-N-(cyanomethyl)-N-ethylbenzamide is CCN(CC#N)C(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-(cyanomethyl)-N-ethylbenzamide?
The InChIKey is HPGICINYXMUJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-2-15(7-6-13)12(16)11-5-3-4-10(8-11)9-14/h3-5,8H,2,7H2,1H3.
What are the key properties of 3-cyano-N-(cyanomethyl)-N-ethylbenzamide?
3-cyano-N-(cyanomethyl)-N-ethylbenzamide has a molecular weight of 213.24 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(cyanomethyl)-N-ethylbenzamide is sourced from PubChem (CID 47446256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).