5-(dimethylamino)-4,6-dinitro-1,3-dihydrobenzimidazol-2-one

C9H9N5O5 — CID 3093030

IUPAC5-(dimethylamino)-4,6-dinitro-1,3-dihydrobenzimidazol-2-one
SMILESCN(C)c1c([N+](=O)[O-])cc2[nH]c(=O)[nH]c2c1[N+](=O)[O-]
InChIInChI=1S/C9H9N5O5/c1-12(2)7-5(13(16)17)3-4-6(8(7)14(18)19)11-9(15)10-4/h3H,1-2H3,(H2,10,11,15)
InChIKeyKKMMBSVYIIGEQM-UHFFFAOYSA-N
MW267.20 g/mol
LogP0.74
Rot. Bonds3

About 5-(dimethylamino)-4,6-dinitro-1,3-dihydrobenzimidazol-2-one

5-(dimethylamino)-4,6-dinitro-1,3-dihydrobenzimidazol-2-one (PubChem CID 3093030) has the molecular formula C9H9N5O5 and a molecular weight of 267.20 g/mol. Its IUPAC name is 5-(dimethylamino)-4,6-dinitro-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-(dimethylamino)-4,6-dinitro-1,3-dihydrobenzimidazol-2-one
PubChem CID3093030
Molecular FormulaC9H9N5O5
Molecular Weight267.20 g/mol
Exact Mass267.06
IUPAC Name5-(dimethylamino)-4,6-dinitro-1,3-dihydrobenzimidazol-2-one
SMILESCN(C)c1c([N+](=O)[O-])cc2[nH]c(=O)[nH]c2c1[N+](=O)[O-]
InChIInChI=1S/C9H9N5O5/c1-12(2)7-5(13(16)17)3-4-6(8(7)14(18)19)11-9(15)10-4/h3H,1-2H3,(H2,10,11,15)
InChIKeyKKMMBSVYIIGEQM-UHFFFAOYSA-N
XLogP0.74
TPSA138.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.20
LogP ≤ 50.74
H-Bond Donors ≤ 52
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 5-(dimethylamino)-4,6-dinitro-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-(dimethylamino)-4,6-dinitro-1,3-dihydrobenzimidazol-2-one (CID 3093030) is 5-(dimethylamino)-4,6-dinitro-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-(dimethylamino)-4,6-dinitro-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-(dimethylamino)-4,6-dinitro-1,3-dihydrobenzimidazol-2-one is CN(C)c1c([N+](=O)[O-])cc2[nH]c(=O)[nH]c2c1[N+](=O)[O-].
What is the InChIKey of 5-(dimethylamino)-4,6-dinitro-1,3-dihydrobenzimidazol-2-one?
The InChIKey is KKMMBSVYIIGEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O5/c1-12(2)7-5(13(16)17)3-4-6(8(7)14(18)19)11-9(15)10-4/h3H,1-2H3,(H2,10,11,15).
What are the key properties of 5-(dimethylamino)-4,6-dinitro-1,3-dihydrobenzimidazol-2-one?
5-(dimethylamino)-4,6-dinitro-1,3-dihydrobenzimidazol-2-one has a molecular weight of 267.20 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-4,6-dinitro-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 3093030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).