2-amino-N,N-bis(cyanomethyl)-5-nitrobenzamide

C11H9N5O3 — CID 62153028

IUPAC2-amino-N,N-bis(cyanomethyl)-5-nitrobenzamide
SMILESN#CCN(CC#N)C(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C11H9N5O3/c12-3-5-15(6-4-13)11(17)9-7-8(16(18)19)1-2-10(9)14/h1-2,7H,5-6,14H2
InChIKeyPEIVCIGJNISTDM-UHFFFAOYSA-N
MW259.23 g/mol
LogP0.67
Rot. Bonds4

About 2-amino-N,N-bis(cyanomethyl)-5-nitrobenzamide

2-amino-N,N-bis(cyanomethyl)-5-nitrobenzamide (PubChem CID 62153028) has the molecular formula C11H9N5O3 and a molecular weight of 259.23 g/mol. Its IUPAC name is 2-amino-N,N-bis(cyanomethyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N,N-bis(cyanomethyl)-5-nitrobenzamide
PubChem CID62153028
Molecular FormulaC11H9N5O3
Molecular Weight259.23 g/mol
Exact Mass259.07
IUPAC Name2-amino-N,N-bis(cyanomethyl)-5-nitrobenzamide
SMILESN#CCN(CC#N)C(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C11H9N5O3/c12-3-5-15(6-4-13)11(17)9-7-8(16(18)19)1-2-10(9)14/h1-2,7H,5-6,14H2
InChIKeyPEIVCIGJNISTDM-UHFFFAOYSA-N
XLogP0.67
TPSA137.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-N,N-bis(cyanomethyl)-5-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N,N-bis(cyanomethyl)-4-nitrobenzamide
CID 796594
2-amino-N,N-bis(cyanomethyl)-5-methylbenzamide
CID 62508953
2-amino-N-butyl-N-ethyl-5-nitrobenzamide
CID 62072954
2-amino-N-(2-cyanoethyl)-N-cyclopropyl-5-nitrobenzamide
CID 62162101
2-amino-N-[2-(dimethylamino)ethyl]-5-nitro-N-propylbenzamide
CID 62161614
2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 107486037
2-amino-N-methyl-N-(2-methylpropyl)-5-nitrobenzamide
CID 62155970
potassium 2-amino-5-nitrobenzoate
CID 171152190
2-amino-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide
CID 62186189
N-(2-cyanoethyl)-N-ethyl-2-methyl-5-nitrobenzamide
CID 54992866
2-amino-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 102870405
2-chloro-N-(cyanomethyl)-N-(2-ethoxyethyl)-4-nitrobenzamide
CID 520010

Frequently Asked Questions

What is the IUPAC name of 2-amino-N,N-bis(cyanomethyl)-5-nitrobenzamide?
The IUPAC name of 2-amino-N,N-bis(cyanomethyl)-5-nitrobenzamide (CID 62153028) is 2-amino-N,N-bis(cyanomethyl)-5-nitrobenzamide.
What is the SMILES notation for 2-amino-N,N-bis(cyanomethyl)-5-nitrobenzamide?
The canonical SMILES for 2-amino-N,N-bis(cyanomethyl)-5-nitrobenzamide is N#CCN(CC#N)C(=O)c1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of 2-amino-N,N-bis(cyanomethyl)-5-nitrobenzamide?
The InChIKey is PEIVCIGJNISTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O3/c12-3-5-15(6-4-13)11(17)9-7-8(16(18)19)1-2-10(9)14/h1-2,7H,5-6,14H2.
What are the key properties of 2-amino-N,N-bis(cyanomethyl)-5-nitrobenzamide?
2-amino-N,N-bis(cyanomethyl)-5-nitrobenzamide has a molecular weight of 259.23 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N,N-bis(cyanomethyl)-5-nitrobenzamide is sourced from PubChem (CID 62153028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).