2,2-dimethyl-7-nitro-N-propylbenzimidazol-4-amine

C12H16N4O2 — CID 146168436

IUPAC2,2-dimethyl-7-nitro-N-propylbenzimidazol-4-amine
SMILESCCCNc1ccc([N+](=O)[O-])c2c1=NC(C)(C)N=2
InChIInChI=1S/C12H16N4O2/c1-4-7-13-8-5-6-9(16(17)18)11-10(8)14-12(2,3)15-11/h5-6,13H,4,7H2,1-3H3
InChIKeyAYKMPJAOLFOWHI-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.41
Rot. Bonds4

About 2,2-dimethyl-7-nitro-N-propylbenzimidazol-4-amine

2,2-dimethyl-7-nitro-N-propylbenzimidazol-4-amine (PubChem CID 146168436) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2,2-dimethyl-7-nitro-N-propylbenzimidazol-4-amine.

Molecular Properties

Compound Name2,2-dimethyl-7-nitro-N-propylbenzimidazol-4-amine
PubChem CID146168436
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name2,2-dimethyl-7-nitro-N-propylbenzimidazol-4-amine
SMILESCCCNc1ccc([N+](=O)[O-])c2c1=NC(C)(C)N=2
InChIInChI=1S/C12H16N4O2/c1-4-7-13-8-5-6-9(16(17)18)11-10(8)14-12(2,3)15-11/h5-6,13H,4,7H2,1-3H3
InChIKeyAYKMPJAOLFOWHI-UHFFFAOYSA-N
XLogP1.41
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.41
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-nitro-N-propylbenzimidazol-4-amine?
The IUPAC name of 2,2-dimethyl-7-nitro-N-propylbenzimidazol-4-amine (CID 146168436) is 2,2-dimethyl-7-nitro-N-propylbenzimidazol-4-amine.
What is the SMILES notation for 2,2-dimethyl-7-nitro-N-propylbenzimidazol-4-amine?
The canonical SMILES for 2,2-dimethyl-7-nitro-N-propylbenzimidazol-4-amine is CCCNc1ccc([N+](=O)[O-])c2c1=NC(C)(C)N=2.
What is the InChIKey of 2,2-dimethyl-7-nitro-N-propylbenzimidazol-4-amine?
The InChIKey is AYKMPJAOLFOWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-4-7-13-8-5-6-9(16(17)18)11-10(8)14-12(2,3)15-11/h5-6,13H,4,7H2,1-3H3.
What are the key properties of 2,2-dimethyl-7-nitro-N-propylbenzimidazol-4-amine?
2,2-dimethyl-7-nitro-N-propylbenzimidazol-4-amine has a molecular weight of 248.29 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-nitro-N-propylbenzimidazol-4-amine is sourced from PubChem (CID 146168436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).