N-hydroperoxy-2-(4-nitrophenyl)-3H-benzimidazol-5-amine

C13H10N4O4 — CID 20806553

IUPACN-hydroperoxy-2-(4-nitrophenyl)-3H-benzimidazol-5-amine
SMILESO=[N+]([O-])c1ccc(-c2nc3ccc(NOO)cc3[nH]2)cc1
InChIInChI=1S/C13H10N4O4/c18-17(19)10-4-1-8(2-5-10)13-14-11-6-3-9(16-21-20)7-12(11)15-13/h1-7,16,20H,(H,14,15)
InChIKeyMDUFBQJPYUZYIW-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.95
Rot. Bonds4

About N-hydroperoxy-2-(4-nitrophenyl)-3H-benzimidazol-5-amine

N-hydroperoxy-2-(4-nitrophenyl)-3H-benzimidazol-5-amine (PubChem CID 20806553) has the molecular formula C13H10N4O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is N-hydroperoxy-2-(4-nitrophenyl)-3H-benzimidazol-5-amine.

Molecular Properties

Compound NameN-hydroperoxy-2-(4-nitrophenyl)-3H-benzimidazol-5-amine
PubChem CID20806553
Molecular FormulaC13H10N4O4
Molecular Weight286.25 g/mol
Exact Mass286.07
IUPAC NameN-hydroperoxy-2-(4-nitrophenyl)-3H-benzimidazol-5-amine
SMILESO=[N+]([O-])c1ccc(-c2nc3ccc(NOO)cc3[nH]2)cc1
InChIInChI=1S/C13H10N4O4/c18-17(19)10-4-1-8(2-5-10)13-14-11-6-3-9(16-21-20)7-12(11)15-13/h1-7,16,20H,(H,14,15)
InChIKeyMDUFBQJPYUZYIW-UHFFFAOYSA-N
XLogP2.95
TPSA113.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.95
H-Bond Donors ≤ 53
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'}, {'alert_name': 'peroxide', '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-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 10612945
6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole
CID 10563883
N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyridin-4-amine
CID 157043965
2-[[4-(6-nitro-1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile
CID 168544116
2-(4-nitrophenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902909
2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole
CID 110539368
dimethyl (E)-2-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]but-2-enedioate
CID 168568283
N-cyclohexyl-2-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide
CID 11451364
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide
CID 163297293
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-nitrobenzamide
CID 3584641
2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 91686918

Frequently Asked Questions

What is the IUPAC name of N-hydroperoxy-2-(4-nitrophenyl)-3H-benzimidazol-5-amine?
The IUPAC name of N-hydroperoxy-2-(4-nitrophenyl)-3H-benzimidazol-5-amine (CID 20806553) is N-hydroperoxy-2-(4-nitrophenyl)-3H-benzimidazol-5-amine.
What is the SMILES notation for N-hydroperoxy-2-(4-nitrophenyl)-3H-benzimidazol-5-amine?
The canonical SMILES for N-hydroperoxy-2-(4-nitrophenyl)-3H-benzimidazol-5-amine is O=[N+]([O-])c1ccc(-c2nc3ccc(NOO)cc3[nH]2)cc1.
What is the InChIKey of N-hydroperoxy-2-(4-nitrophenyl)-3H-benzimidazol-5-amine?
The InChIKey is MDUFBQJPYUZYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O4/c18-17(19)10-4-1-8(2-5-10)13-14-11-6-3-9(16-21-20)7-12(11)15-13/h1-7,16,20H,(H,14,15).
What are the key properties of N-hydroperoxy-2-(4-nitrophenyl)-3H-benzimidazol-5-amine?
N-hydroperoxy-2-(4-nitrophenyl)-3H-benzimidazol-5-amine has a molecular weight of 286.25 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroperoxy-2-(4-nitrophenyl)-3H-benzimidazol-5-amine is sourced from PubChem (CID 20806553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).