7-nitro-3H-benzimidazole-2,4-diamine

C7H7N5O2 — CID 137243204

IUPAC7-nitro-3H-benzimidazole-2,4-diamine
SMILESNc1nc2c([N+](=O)[O-])ccc(N)c2[nH]1
InChIInChI=1S/C7H7N5O2/c8-3-1-2-4(12(13)14)6-5(3)10-7(9)11-6/h1-2H,8H2,(H3,9,10,11)
InChIKeyJNYXOCPZOSSXLV-UHFFFAOYSA-N
MW193.17 g/mol
LogP0.64
Rot. Bonds1

About 7-nitro-3H-benzimidazole-2,4-diamine

7-nitro-3H-benzimidazole-2,4-diamine (PubChem CID 137243204) has the molecular formula C7H7N5O2 and a molecular weight of 193.17 g/mol. Its IUPAC name is 7-nitro-3H-benzimidazole-2,4-diamine.

Molecular Properties

Compound Name7-nitro-3H-benzimidazole-2,4-diamine
PubChem CID137243204
Molecular FormulaC7H7N5O2
Molecular Weight193.17 g/mol
Exact Mass193.06
IUPAC Name7-nitro-3H-benzimidazole-2,4-diamine
SMILESNc1nc2c([N+](=O)[O-])ccc(N)c2[nH]1
InChIInChI=1S/C7H7N5O2/c8-3-1-2-4(12(13)14)6-5(3)10-7(9)11-6/h1-2H,8H2,(H3,9,10,11)
InChIKeyJNYXOCPZOSSXLV-UHFFFAOYSA-N
XLogP0.64
TPSA123.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.17
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-fluoro-4-nitro-1H-benzimidazol-2-amine
CID 137286104
5-nitro-1H-benzimidazole-2,4-diamine
CID 131052112
4-methyl-5-nitro-1H-benzimidazol-2-amine
CID 18400140
6-fluoro-4-nitro-1H-benzimidazol-2-amine
CID 133056383
4,7-dinitro-2H-benzotriazole
CID 54319685
7-nitro-1H-indol-4-amine
CID 83816689
2-methyl-5-nitroquinolin-8-amine
CID 114289442
7-methoxy-1H-benzimidazole-2,4-diamine
CID 130849289
4,7-dinitro-1H-benzimidazole
CID 119091833
6-bromo-3-nitropyridin-2-amine;6-bromopyridine-2,3-diamine;dichlorotin;dihydrate
CID 161110576
6-chloro-5-nitropyridin-2-amine
CID 3069277
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720

Frequently Asked Questions

What is the IUPAC name of 7-nitro-3H-benzimidazole-2,4-diamine?
The IUPAC name of 7-nitro-3H-benzimidazole-2,4-diamine (CID 137243204) is 7-nitro-3H-benzimidazole-2,4-diamine.
What is the SMILES notation for 7-nitro-3H-benzimidazole-2,4-diamine?
The canonical SMILES for 7-nitro-3H-benzimidazole-2,4-diamine is Nc1nc2c([N+](=O)[O-])ccc(N)c2[nH]1.
What is the InChIKey of 7-nitro-3H-benzimidazole-2,4-diamine?
The InChIKey is JNYXOCPZOSSXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5O2/c8-3-1-2-4(12(13)14)6-5(3)10-7(9)11-6/h1-2H,8H2,(H3,9,10,11).
What are the key properties of 7-nitro-3H-benzimidazole-2,4-diamine?
7-nitro-3H-benzimidazole-2,4-diamine has a molecular weight of 193.17 g/mol, XLogP of 0.64, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-3H-benzimidazole-2,4-diamine is sourced from PubChem (CID 137243204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).