1,3-dimethyl-5-(2-nitroanilino)benzimidazol-2-one

C15H14N4O3 — CID 49226728

IUPAC1,3-dimethyl-5-(2-nitroanilino)benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(Nc3ccccc3[N+](=O)[O-])ccc21
InChIInChI=1S/C15H14N4O3/c1-17-13-8-7-10(9-14(13)18(2)15(17)20)16-11-5-3-4-6-12(11)19(21)22/h3-9,16H,1-2H3
InChIKeyVKLRHMOMUPPBSI-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.53
Rot. Bonds3

About 1,3-dimethyl-5-(2-nitroanilino)benzimidazol-2-one

1,3-dimethyl-5-(2-nitroanilino)benzimidazol-2-one (PubChem CID 49226728) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2-nitroanilino)benzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-(2-nitroanilino)benzimidazol-2-one
PubChem CID49226728
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC Name1,3-dimethyl-5-(2-nitroanilino)benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(Nc3ccccc3[N+](=O)[O-])ccc21
InChIInChI=1S/C15H14N4O3/c1-17-13-8-7-10(9-14(13)18(2)15(17)20)16-11-5-3-4-6-12(11)19(21)22/h3-9,16H,1-2H3
InChIKeyVKLRHMOMUPPBSI-UHFFFAOYSA-N
XLogP2.53
TPSA82.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
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 1,3-dimethyl-5-(2-nitroanilino)benzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-(2-nitroanilino)benzimidazol-2-one (CID 49226728) is 1,3-dimethyl-5-(2-nitroanilino)benzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-(2-nitroanilino)benzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-(2-nitroanilino)benzimidazol-2-one is Cn1c(=O)n(C)c2cc(Nc3ccccc3[N+](=O)[O-])ccc21.
What is the InChIKey of 1,3-dimethyl-5-(2-nitroanilino)benzimidazol-2-one?
The InChIKey is VKLRHMOMUPPBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3/c1-17-13-8-7-10(9-14(13)18(2)15(17)20)16-11-5-3-4-6-12(11)19(21)22/h3-9,16H,1-2H3.
What are the key properties of 1,3-dimethyl-5-(2-nitroanilino)benzimidazol-2-one?
1,3-dimethyl-5-(2-nitroanilino)benzimidazol-2-one has a molecular weight of 298.30 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(2-nitroanilino)benzimidazol-2-one is sourced from PubChem (CID 49226728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).