1-hydroxy-4,6-dinitro-2-propylbenzimidazole

C10H10N4O5 — CID 15274463

IUPAC1-hydroxy-4,6-dinitro-2-propylbenzimidazole
SMILESCCCc1nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2n1O
InChIInChI=1S/C10H10N4O5/c1-2-3-9-11-10-7(12(9)15)4-6(13(16)17)5-8(10)14(18)19/h4-5,15H,2-3H2,1H3
InChIKeyHJEFBCFWYDUKTD-UHFFFAOYSA-N
MW266.21 g/mol
LogP2.04
Rot. Bonds4

About 1-hydroxy-4,6-dinitro-2-propylbenzimidazole

1-hydroxy-4,6-dinitro-2-propylbenzimidazole (PubChem CID 15274463) has the molecular formula C10H10N4O5 and a molecular weight of 266.21 g/mol. Its IUPAC name is 1-hydroxy-4,6-dinitro-2-propylbenzimidazole.

Molecular Properties

Compound Name1-hydroxy-4,6-dinitro-2-propylbenzimidazole
PubChem CID15274463
Molecular FormulaC10H10N4O5
Molecular Weight266.21 g/mol
Exact Mass266.07
IUPAC Name1-hydroxy-4,6-dinitro-2-propylbenzimidazole
SMILESCCCc1nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2n1O
InChIInChI=1S/C10H10N4O5/c1-2-3-9-11-10-7(12(9)15)4-6(13(16)17)5-8(10)14(18)19/h4-5,15H,2-3H2,1H3
InChIKeyHJEFBCFWYDUKTD-UHFFFAOYSA-N
XLogP2.04
TPSA124.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.21
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'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-hydroxy-4,6-dinitro-2-propylbenzimidazole?
The IUPAC name of 1-hydroxy-4,6-dinitro-2-propylbenzimidazole (CID 15274463) is 1-hydroxy-4,6-dinitro-2-propylbenzimidazole.
What is the SMILES notation for 1-hydroxy-4,6-dinitro-2-propylbenzimidazole?
The canonical SMILES for 1-hydroxy-4,6-dinitro-2-propylbenzimidazole is CCCc1nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2n1O.
What is the InChIKey of 1-hydroxy-4,6-dinitro-2-propylbenzimidazole?
The InChIKey is HJEFBCFWYDUKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O5/c1-2-3-9-11-10-7(12(9)15)4-6(13(16)17)5-8(10)14(18)19/h4-5,15H,2-3H2,1H3.
What are the key properties of 1-hydroxy-4,6-dinitro-2-propylbenzimidazole?
1-hydroxy-4,6-dinitro-2-propylbenzimidazole has a molecular weight of 266.21 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4,6-dinitro-2-propylbenzimidazole is sourced from PubChem (CID 15274463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).