N-benzyl-4,6-dinitro-1H-benzimidazol-5-amine

C14H11N5O4 — CID 4689674

IUPACN-benzyl-4,6-dinitro-1H-benzimidazol-5-amine
SMILESO=[N+]([O-])c1cc2[nH]cnc2c([N+](=O)[O-])c1NCc1ccccc1
InChIInChI=1S/C14H11N5O4/c20-18(21)11-6-10-12(17-8-16-10)14(19(22)23)13(11)15-7-9-4-2-1-3-5-9/h1-6,8,15H,7H2,(H,16,17)
InChIKeyMAVJXFRWYVFLNB-UHFFFAOYSA-N
MW313.27 g/mol
LogP2.99
Rot. Bonds5

About N-benzyl-4,6-dinitro-1H-benzimidazol-5-amine

N-benzyl-4,6-dinitro-1H-benzimidazol-5-amine (PubChem CID 4689674) has the molecular formula C14H11N5O4 and a molecular weight of 313.27 g/mol. Its IUPAC name is N-benzyl-4,6-dinitro-1H-benzimidazol-5-amine.

Molecular Properties

Compound NameN-benzyl-4,6-dinitro-1H-benzimidazol-5-amine
PubChem CID4689674
Molecular FormulaC14H11N5O4
Molecular Weight313.27 g/mol
Exact Mass313.08
IUPAC NameN-benzyl-4,6-dinitro-1H-benzimidazol-5-amine
SMILESO=[N+]([O-])c1cc2[nH]cnc2c([N+](=O)[O-])c1NCc1ccccc1
InChIInChI=1S/C14H11N5O4/c20-18(21)11-6-10-12(17-8-16-10)14(19(22)23)13(11)15-7-9-4-2-1-3-5-9/h1-6,8,15H,7H2,(H,16,17)
InChIKeyMAVJXFRWYVFLNB-UHFFFAOYSA-N
XLogP2.99
TPSA126.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 52.99
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4,6-dinitro-1H-benzimidazol-5-amine?
The IUPAC name of N-benzyl-4,6-dinitro-1H-benzimidazol-5-amine (CID 4689674) is N-benzyl-4,6-dinitro-1H-benzimidazol-5-amine.
What is the SMILES notation for N-benzyl-4,6-dinitro-1H-benzimidazol-5-amine?
The canonical SMILES for N-benzyl-4,6-dinitro-1H-benzimidazol-5-amine is O=[N+]([O-])c1cc2[nH]cnc2c([N+](=O)[O-])c1NCc1ccccc1.
What is the InChIKey of N-benzyl-4,6-dinitro-1H-benzimidazol-5-amine?
The InChIKey is MAVJXFRWYVFLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O4/c20-18(21)11-6-10-12(17-8-16-10)14(19(22)23)13(11)15-7-9-4-2-1-3-5-9/h1-6,8,15H,7H2,(H,16,17).
What are the key properties of N-benzyl-4,6-dinitro-1H-benzimidazol-5-amine?
N-benzyl-4,6-dinitro-1H-benzimidazol-5-amine has a molecular weight of 313.27 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4,6-dinitro-1H-benzimidazol-5-amine is sourced from PubChem (CID 4689674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).