1,3-dimethyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one

C13H16N4O4 — CID 2920440

IUPAC1,3-dimethyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCOCC3)cc21
InChIInChI=1S/C13H16N4O4/c1-14-9-7-11(16-3-5-21-6-4-16)12(17(19)20)8-10(9)15(2)13(14)18/h7-8H,3-6H2,1-2H3
InChIKeyGOJLTHQNCNCNRY-UHFFFAOYSA-N
MW292.30 g/mol
LogP0.62
Rot. Bonds2

About 1,3-dimethyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one

1,3-dimethyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one (PubChem CID 2920440) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 1,3-dimethyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one
PubChem CID2920440
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name1,3-dimethyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCOCC3)cc21
InChIInChI=1S/C13H16N4O4/c1-14-9-7-11(16-3-5-21-6-4-16)12(17(19)20)8-10(9)15(2)13(14)18/h7-8H,3-6H2,1-2H3
InChIKeyGOJLTHQNCNCNRY-UHFFFAOYSA-N
XLogP0.62
TPSA82.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,3-dimethyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one (CID 2920440) is 1,3-dimethyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one is Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCOCC3)cc21.
What is the InChIKey of 1,3-dimethyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one?
The InChIKey is GOJLTHQNCNCNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-14-9-7-11(16-3-5-21-6-4-16)12(17(19)20)8-10(9)15(2)13(14)18/h7-8H,3-6H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one?
1,3-dimethyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one has a molecular weight of 292.30 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one is sourced from PubChem (CID 2920440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).