N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyridin-4-amine

C18H13N5O2 — CID 157043965

IUPACN-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyridin-4-amine
SMILESO=[N+]([O-])c1ccc2nc(-c3ccc(Nc4ccncc4)cc3)[nH]c2c1
InChIInChI=1S/C18H13N5O2/c24-23(25)15-5-6-16-17(11-15)22-18(21-16)12-1-3-13(4-2-12)20-14-7-9-19-10-8-14/h1-11H,(H,19,20)(H,21,22)
InChIKeyCZXBBPBVFCLLOG-UHFFFAOYSA-N
MW331.34 g/mol
LogP4.28
Rot. Bonds4

About N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyridin-4-amine

N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyridin-4-amine (PubChem CID 157043965) has the molecular formula C18H13N5O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyridin-4-amine.

Molecular Properties

Compound NameN-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyridin-4-amine
PubChem CID157043965
Molecular FormulaC18H13N5O2
Molecular Weight331.34 g/mol
Exact Mass331.11
IUPAC NameN-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyridin-4-amine
SMILESO=[N+]([O-])c1ccc2nc(-c3ccc(Nc4ccncc4)cc3)[nH]c2c1
InChIInChI=1S/C18H13N5O2/c24-23(25)15-5-6-16-17(11-15)22-18(21-16)12-1-3-13(4-2-12)20-14-7-9-19-10-8-14/h1-11H,(H,19,20)(H,21,22)
InChIKeyCZXBBPBVFCLLOG-UHFFFAOYSA-N
XLogP4.28
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-nitro-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]benzamide
CID 3113823
2-[[4-(6-nitro-1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile
CID 168544116
N-hydroperoxy-2-(4-nitrophenyl)-3H-benzimidazol-5-amine
CID 20806553
2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 91686918
2-bromo-5-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 91686922
1-(2-hydroxyethyl)-3-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione
CID 168558389
2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole
CID 110539368
N-pyridin-4-yl-5-(2-pyridin-4-yl-3H-benzimidazol-5-yl)pyrimidin-2-amine
CID 56642084
2-[4-[4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]phenyl]-3H-benzimidazol-5-amine
CID 142158117
dimethyl (E)-2-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]but-2-enedioate
CID 168568283
N-(4-tert-butylphenyl)-6-nitro-1H-benzimidazol-2-amine
CID 70691011
6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole
CID 10563883

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyridin-4-amine?
The IUPAC name of N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyridin-4-amine (CID 157043965) is N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyridin-4-amine.
What is the SMILES notation for N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyridin-4-amine?
The canonical SMILES for N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyridin-4-amine is O=[N+]([O-])c1ccc2nc(-c3ccc(Nc4ccncc4)cc3)[nH]c2c1.
What is the InChIKey of N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyridin-4-amine?
The InChIKey is CZXBBPBVFCLLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2/c24-23(25)15-5-6-16-17(11-15)22-18(21-16)12-1-3-13(4-2-12)20-14-7-9-19-10-8-14/h1-11H,(H,19,20)(H,21,22).
What are the key properties of N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyridin-4-amine?
N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyridin-4-amine has a molecular weight of 331.34 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyridin-4-amine is sourced from PubChem (CID 157043965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).