3-amino-2-chloro-N,N-bis(cyanomethyl)benzamide

C11H9ClN4O — CID 112574281

IUPAC3-amino-2-chloro-N,N-bis(cyanomethyl)benzamide
SMILESN#CCN(CC#N)C(=O)c1cccc(N)c1Cl
InChIInChI=1S/C11H9ClN4O/c12-10-8(2-1-3-9(10)15)11(17)16(6-4-13)7-5-14/h1-3H,6-7,15H2
InChIKeyMFCPLGJSXCSBCZ-UHFFFAOYSA-N
MW248.67 g/mol
LogP1.41
Rot. Bonds3

About 3-amino-2-chloro-N,N-bis(cyanomethyl)benzamide

3-amino-2-chloro-N,N-bis(cyanomethyl)benzamide (PubChem CID 112574281) has the molecular formula C11H9ClN4O and a molecular weight of 248.67 g/mol. Its IUPAC name is 3-amino-2-chloro-N,N-bis(cyanomethyl)benzamide.

Molecular Properties

Compound Name3-amino-2-chloro-N,N-bis(cyanomethyl)benzamide
PubChem CID112574281
Molecular FormulaC11H9ClN4O
Molecular Weight248.67 g/mol
Exact Mass248.05
IUPAC Name3-amino-2-chloro-N,N-bis(cyanomethyl)benzamide
SMILESN#CCN(CC#N)C(=O)c1cccc(N)c1Cl
InChIInChI=1S/C11H9ClN4O/c12-10-8(2-1-3-9(10)15)11(17)16(6-4-13)7-5-14/h1-3H,6-7,15H2
InChIKeyMFCPLGJSXCSBCZ-UHFFFAOYSA-N
XLogP1.41
TPSA93.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-chloro-N,N-bis(2-hydroxyethyl)benzamide
CID 112575679
3-amino-2-chloro-N-(2-cyanoethyl)-N-phenylbenzamide
CID 115930125
3-amino-2-chloro-N-ethyl-N-methylbenzamide
CID 112574683
3-bromo-2-chloro-N-(cyanomethyl)-N-ethylbenzamide
CID 103989186
N,N-bis(cyanomethyl)-2,3-dihydroxybenzamide
CID 114343820
3-amino-2-chloro-N-methyl-N-prop-2-ynylbenzamide
CID 112576106
2-amino-N,N-bis(cyanomethyl)pyridine-3-carboxamide
CID 62152670
3-amino-2-chloro-N-ethyl-N-(2-methylpropyl)benzamide
CID 112574718
2-chloro-N,N-bis(cyanomethyl)furan-3-carboxamide
CID 106685237
N,N-bis(cyanomethyl)-2-iodobenzamide
CID 615773
2-amino-N,N-bis(cyanomethyl)-5-methylbenzamide
CID 62508953
3-amino-N-(2-amino-2-oxoethyl)-2-chloro-N-methylbenzamide
CID 112574760

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-chloro-N,N-bis(cyanomethyl)benzamide?
The IUPAC name of 3-amino-2-chloro-N,N-bis(cyanomethyl)benzamide (CID 112574281) is 3-amino-2-chloro-N,N-bis(cyanomethyl)benzamide.
What is the SMILES notation for 3-amino-2-chloro-N,N-bis(cyanomethyl)benzamide?
The canonical SMILES for 3-amino-2-chloro-N,N-bis(cyanomethyl)benzamide is N#CCN(CC#N)C(=O)c1cccc(N)c1Cl.
What is the InChIKey of 3-amino-2-chloro-N,N-bis(cyanomethyl)benzamide?
The InChIKey is MFCPLGJSXCSBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O/c12-10-8(2-1-3-9(10)15)11(17)16(6-4-13)7-5-14/h1-3H,6-7,15H2.
What are the key properties of 3-amino-2-chloro-N,N-bis(cyanomethyl)benzamide?
3-amino-2-chloro-N,N-bis(cyanomethyl)benzamide has a molecular weight of 248.67 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-chloro-N,N-bis(cyanomethyl)benzamide is sourced from PubChem (CID 112574281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).