5-amino-1,3-dibutyl-6-nitrobenzimidazol-2-one

C15H22N4O3 — CID 59390300

IUPAC5-amino-1,3-dibutyl-6-nitrobenzimidazol-2-one
SMILESCCCCn1c(=O)n(CCCC)c2cc([N+](=O)[O-])c(N)cc21
InChIInChI=1S/C15H22N4O3/c1-3-5-7-17-13-9-11(16)12(19(21)22)10-14(13)18(15(17)20)8-6-4-2/h9-10H,3-8,16H2,1-2H3
InChIKeySWJAZAITHDLEEP-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.89
Rot. Bonds7

About 5-amino-1,3-dibutyl-6-nitrobenzimidazol-2-one

5-amino-1,3-dibutyl-6-nitrobenzimidazol-2-one (PubChem CID 59390300) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 5-amino-1,3-dibutyl-6-nitrobenzimidazol-2-one.

Molecular Properties

Compound Name5-amino-1,3-dibutyl-6-nitrobenzimidazol-2-one
PubChem CID59390300
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name5-amino-1,3-dibutyl-6-nitrobenzimidazol-2-one
SMILESCCCCn1c(=O)n(CCCC)c2cc([N+](=O)[O-])c(N)cc21
InChIInChI=1S/C15H22N4O3/c1-3-5-7-17-13-9-11(16)12(19(21)22)10-14(13)18(15(17)20)8-6-4-2/h9-10H,3-8,16H2,1-2H3
InChIKeySWJAZAITHDLEEP-UHFFFAOYSA-N
XLogP2.89
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 5-amino-1,3-dibutyl-6-nitrobenzimidazol-2-one?
The IUPAC name of 5-amino-1,3-dibutyl-6-nitrobenzimidazol-2-one (CID 59390300) is 5-amino-1,3-dibutyl-6-nitrobenzimidazol-2-one.
What is the SMILES notation for 5-amino-1,3-dibutyl-6-nitrobenzimidazol-2-one?
The canonical SMILES for 5-amino-1,3-dibutyl-6-nitrobenzimidazol-2-one is CCCCn1c(=O)n(CCCC)c2cc([N+](=O)[O-])c(N)cc21.
What is the InChIKey of 5-amino-1,3-dibutyl-6-nitrobenzimidazol-2-one?
The InChIKey is SWJAZAITHDLEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-3-5-7-17-13-9-11(16)12(19(21)22)10-14(13)18(15(17)20)8-6-4-2/h9-10H,3-8,16H2,1-2H3.
What are the key properties of 5-amino-1,3-dibutyl-6-nitrobenzimidazol-2-one?
5-amino-1,3-dibutyl-6-nitrobenzimidazol-2-one has a molecular weight of 306.37 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1,3-dibutyl-6-nitrobenzimidazol-2-one is sourced from PubChem (CID 59390300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).