4-[(1-methyl-5-nitrobenzimidazol-2-yl)methylamino]benzonitrile

C16H13N5O2 — CID 11034153

IUPAC4-[(1-methyl-5-nitrobenzimidazol-2-yl)methylamino]benzonitrile
SMILESCn1c(CNc2ccc(C#N)cc2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H13N5O2/c1-20-15-7-6-13(21(22)23)8-14(15)19-16(20)10-18-12-4-2-11(9-17)3-5-12/h2-8,18H,10H2,1H3
InChIKeyYCTPRHZVDASWAV-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.97
Rot. Bonds4

About 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methylamino]benzonitrile

4-[(1-methyl-5-nitrobenzimidazol-2-yl)methylamino]benzonitrile (PubChem CID 11034153) has the molecular formula C16H13N5O2 and a molecular weight of 307.31 g/mol. Its IUPAC name is 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-[(1-methyl-5-nitrobenzimidazol-2-yl)methylamino]benzonitrile
PubChem CID11034153
Molecular FormulaC16H13N5O2
Molecular Weight307.31 g/mol
Exact Mass307.11
IUPAC Name4-[(1-methyl-5-nitrobenzimidazol-2-yl)methylamino]benzonitrile
SMILESCn1c(CNc2ccc(C#N)cc2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H13N5O2/c1-20-15-7-6-13(21(22)23)8-14(15)19-16(20)10-18-12-4-2-11(9-17)3-5-12/h2-8,18H,10H2,1H3
InChIKeyYCTPRHZVDASWAV-UHFFFAOYSA-N
XLogP2.97
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methylamino]benzonitrile 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

4-[[1-methyl-5-(1-methylcyclopentanecarbonyl)benzimidazol-2-yl]methylamino]benzonitrile
CID 57478917
ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
CID 118041670
N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]acetamide
CID 1248032
4-[(1,5-dimethylbenzimidazol-2-yl)methylamino]phenol
CID 60833755
4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile
CID 43462279
1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole
CID 138618315
2-chloro-5-[(1-methylbenzimidazol-2-yl)methylamino]benzonitrile
CID 63756584
2-[(4-cyanoanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide;ethyl propanoate
CID 175397825
(1R)-1-(1-methyl-5-nitrobenzimidazol-2-yl)ethanol
CID 676758
3-methyl-2-(methylaminomethyl)benzimidazole-5-carbonitrile
CID 84619675
1-methyl-2-[2-(methylamino)ethyl]benzimidazole-5-carbonitrile
CID 84621917
ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrobromide
CID 24999987

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methylamino]benzonitrile?
The IUPAC name of 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methylamino]benzonitrile (CID 11034153) is 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methylamino]benzonitrile?
The canonical SMILES for 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methylamino]benzonitrile is Cn1c(CNc2ccc(C#N)cc2)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methylamino]benzonitrile?
The InChIKey is YCTPRHZVDASWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2/c1-20-15-7-6-13(21(22)23)8-14(15)19-16(20)10-18-12-4-2-11(9-17)3-5-12/h2-8,18H,10H2,1H3.
What are the key properties of 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methylamino]benzonitrile?
4-[(1-methyl-5-nitrobenzimidazol-2-yl)methylamino]benzonitrile has a molecular weight of 307.31 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 11034153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).