2-[N-(cyanomethyl)-3-(methylamino)-2-nitroanilino]acetonitrile

C11H11N5O2 — CID 80754275

IUPAC2-[N-(cyanomethyl)-3-(methylamino)-2-nitroanilino]acetonitrile
SMILESCNc1cccc(N(CC#N)CC#N)c1[N+](=O)[O-]
InChIInChI=1S/C11H11N5O2/c1-14-9-3-2-4-10(11(9)16(17)18)15(7-5-12)8-6-13/h2-4,14H,7-8H2,1H3
InChIKeyAZBUEVCDPVMXNC-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.49
Rot. Bonds5

About 2-[N-(cyanomethyl)-3-(methylamino)-2-nitroanilino]acetonitrile

2-[N-(cyanomethyl)-3-(methylamino)-2-nitroanilino]acetonitrile (PubChem CID 80754275) has the molecular formula C11H11N5O2 and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-[N-(cyanomethyl)-3-(methylamino)-2-nitroanilino]acetonitrile.

Molecular Properties

Compound Name2-[N-(cyanomethyl)-3-(methylamino)-2-nitroanilino]acetonitrile
PubChem CID80754275
Molecular FormulaC11H11N5O2
Molecular Weight245.24 g/mol
Exact Mass245.09
IUPAC Name2-[N-(cyanomethyl)-3-(methylamino)-2-nitroanilino]acetonitrile
SMILESCNc1cccc(N(CC#N)CC#N)c1[N+](=O)[O-]
InChIInChI=1S/C11H11N5O2/c1-14-9-3-2-4-10(11(9)16(17)18)15(7-5-12)8-6-13/h2-4,14H,7-8H2,1H3
InChIKeyAZBUEVCDPVMXNC-UHFFFAOYSA-N
XLogP1.49
TPSA105.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[N-(cyanomethyl)-3-(methylamino)-2-nitroanilino]acetonitrile 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

3-N-ethyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine
CID 80774350
2-[N-ethyl-3-(methylamino)-2-nitroanilino]-N-methylacetamide
CID 80809375
1-N-methyl-3-N-(2-methylpropyl)-2-nitro-3-N-propan-2-ylbenzene-1,3-diamine
CID 80820580
1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine
CID 80766771
N-methyl-2,3-dinitroaniline
CID 12620251
3-N-[1-(dimethylamino)propan-2-yl]-3-N-ethyl-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 103192488
3-N-ethyl-1-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine
CID 80799275
3-N,3-N-diethyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80767484
3-N-cyclohexyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine
CID 80762054
3-(fluoromethyl)-N-methyl-2-nitroaniline
CID 122662489
2-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 23483951
2-[3-(methylamino)-2-nitrophenoxy]benzonitrile
CID 80863160

Frequently Asked Questions

What is the IUPAC name of 2-[N-(cyanomethyl)-3-(methylamino)-2-nitroanilino]acetonitrile?
The IUPAC name of 2-[N-(cyanomethyl)-3-(methylamino)-2-nitroanilino]acetonitrile (CID 80754275) is 2-[N-(cyanomethyl)-3-(methylamino)-2-nitroanilino]acetonitrile.
What is the SMILES notation for 2-[N-(cyanomethyl)-3-(methylamino)-2-nitroanilino]acetonitrile?
The canonical SMILES for 2-[N-(cyanomethyl)-3-(methylamino)-2-nitroanilino]acetonitrile is CNc1cccc(N(CC#N)CC#N)c1[N+](=O)[O-].
What is the InChIKey of 2-[N-(cyanomethyl)-3-(methylamino)-2-nitroanilino]acetonitrile?
The InChIKey is AZBUEVCDPVMXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2/c1-14-9-3-2-4-10(11(9)16(17)18)15(7-5-12)8-6-13/h2-4,14H,7-8H2,1H3.
What are the key properties of 2-[N-(cyanomethyl)-3-(methylamino)-2-nitroanilino]acetonitrile?
2-[N-(cyanomethyl)-3-(methylamino)-2-nitroanilino]acetonitrile has a molecular weight of 245.24 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(cyanomethyl)-3-(methylamino)-2-nitroanilino]acetonitrile is sourced from PubChem (CID 80754275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).