6-nitro-2-propyl-1H-benzimidazole

C10H11N3O2 — CID 838516

IUPAC6-nitro-2-propyl-1H-benzimidazole
SMILESCCCc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C10H11N3O2/c1-2-3-10-11-8-5-4-7(13(14)15)6-9(8)12-10/h4-6H,2-3H2,1H3,(H,11,12)
InChIKeyYPWVUEVXSQTBCL-UHFFFAOYSA-N
MW205.22 g/mol
LogP2.42
Rot. Bonds3

About 6-nitro-2-propyl-1H-benzimidazole

6-nitro-2-propyl-1H-benzimidazole (PubChem CID 838516) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is 6-nitro-2-propyl-1H-benzimidazole.

Molecular Properties

Compound Name6-nitro-2-propyl-1H-benzimidazole
PubChem CID838516
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name6-nitro-2-propyl-1H-benzimidazole
SMILESCCCc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C10H11N3O2/c1-2-3-10-11-8-5-4-7(13(14)15)6-9(8)12-10/h4-6H,2-3H2,1H3,(H,11,12)
InChIKeyYPWVUEVXSQTBCL-UHFFFAOYSA-N
XLogP2.42
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-nitro-2-propyl-1H-benzimidazole?
The IUPAC name of 6-nitro-2-propyl-1H-benzimidazole (CID 838516) is 6-nitro-2-propyl-1H-benzimidazole.
What is the SMILES notation for 6-nitro-2-propyl-1H-benzimidazole?
The canonical SMILES for 6-nitro-2-propyl-1H-benzimidazole is CCCc1nc2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of 6-nitro-2-propyl-1H-benzimidazole?
The InChIKey is YPWVUEVXSQTBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-2-3-10-11-8-5-4-7(13(14)15)6-9(8)12-10/h4-6H,2-3H2,1H3,(H,11,12).
What are the key properties of 6-nitro-2-propyl-1H-benzimidazole?
6-nitro-2-propyl-1H-benzimidazole has a molecular weight of 205.22 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-propyl-1H-benzimidazole is sourced from PubChem (CID 838516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).