4-amino-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]benzonitrile

C14H11N5O — CID 115127211

IUPAC4-amino-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]benzonitrile
SMILESN#Cc1ccc(N)c(Nc2ccc3[nH]c(=O)[nH]c3c2)c1
InChIInChI=1S/C14H11N5O/c15-7-8-1-3-10(16)12(5-8)17-9-2-4-11-13(6-9)19-14(20)18-11/h1-6,17H,16H2,(H2,18,19,20)
InChIKeyMMXPKUUSMJWYBV-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.05
Rot. Bonds2

About 4-amino-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]benzonitrile

4-amino-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]benzonitrile (PubChem CID 115127211) has the molecular formula C14H11N5O and a molecular weight of 265.28 g/mol. Its IUPAC name is 4-amino-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]benzonitrile
PubChem CID115127211
Molecular FormulaC14H11N5O
Molecular Weight265.28 g/mol
Exact Mass265.10
IUPAC Name4-amino-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]benzonitrile
SMILESN#Cc1ccc(N)c(Nc2ccc3[nH]c(=O)[nH]c3c2)c1
InChIInChI=1S/C14H11N5O/c15-7-8-1-3-10(16)12(5-8)17-9-2-4-11-13(6-9)19-14(20)18-11/h1-6,17H,16H2,(H2,18,19,20)
InChIKeyMMXPKUUSMJWYBV-UHFFFAOYSA-N
XLogP2.05
TPSA110.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]benzonitrile?
The IUPAC name of 4-amino-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]benzonitrile (CID 115127211) is 4-amino-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]benzonitrile.
What is the SMILES notation for 4-amino-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]benzonitrile?
The canonical SMILES for 4-amino-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]benzonitrile is N#Cc1ccc(N)c(Nc2ccc3[nH]c(=O)[nH]c3c2)c1.
What is the InChIKey of 4-amino-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]benzonitrile?
The InChIKey is MMXPKUUSMJWYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O/c15-7-8-1-3-10(16)12(5-8)17-9-2-4-11-13(6-9)19-14(20)18-11/h1-6,17H,16H2,(H2,18,19,20).
What are the key properties of 4-amino-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]benzonitrile?
4-amino-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]benzonitrile has a molecular weight of 265.28 g/mol, XLogP of 2.05, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]benzonitrile is sourced from PubChem (CID 115127211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).