5-(2-hydroxyethylamino)-6-nitro-1,3-dihydrobenzimidazol-2-one

C9H10N4O4 — CID 3094156

IUPAC5-(2-hydroxyethylamino)-6-nitro-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(NCCO)c([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C9H10N4O4/c14-2-1-10-7-3-5-6(12-9(15)11-5)4-8(7)13(16)17/h3-4,10,14H,1-2H2,(H2,11,12,15)
InChIKeyUHNVYZJKWMWHAI-UHFFFAOYSA-N
MW238.20 g/mol
LogP0.17
Rot. Bonds4

About 5-(2-hydroxyethylamino)-6-nitro-1,3-dihydrobenzimidazol-2-one

5-(2-hydroxyethylamino)-6-nitro-1,3-dihydrobenzimidazol-2-one (PubChem CID 3094156) has the molecular formula C9H10N4O4 and a molecular weight of 238.20 g/mol. Its IUPAC name is 5-(2-hydroxyethylamino)-6-nitro-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-(2-hydroxyethylamino)-6-nitro-1,3-dihydrobenzimidazol-2-one
PubChem CID3094156
Molecular FormulaC9H10N4O4
Molecular Weight238.20 g/mol
Exact Mass238.07
IUPAC Name5-(2-hydroxyethylamino)-6-nitro-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(NCCO)c([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C9H10N4O4/c14-2-1-10-7-3-5-6(12-9(15)11-5)4-8(7)13(16)17/h3-4,10,14H,1-2H2,(H2,11,12,15)
InChIKeyUHNVYZJKWMWHAI-UHFFFAOYSA-N
XLogP0.17
TPSA124.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Related Compounds

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CID 36383
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CID 3465817
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Ethanol, 2-((2,4-dinitrophenyl)amino)-
CID 74757
2-[5-(Azepan-1-yl)-2,4-dinitroanilino]ethanol
CID 2842392
5-Dimethylamino-4,6-dinitro-1,3-dihydro-benzoimidazol-2-one
CID 3093030
N-(4,6-dinitro-2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 3124533
1,3-dimethyl-5-nitro-6-(piperazin-1-yl)-1,3-dihydro-2H-benzimidazol-2-one
CID 2954158
1-(4-nitrophenyl)-3-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)urea
CID 5194722

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyethylamino)-6-nitro-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-(2-hydroxyethylamino)-6-nitro-1,3-dihydrobenzimidazol-2-one (CID 3094156) is 5-(2-hydroxyethylamino)-6-nitro-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-(2-hydroxyethylamino)-6-nitro-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-(2-hydroxyethylamino)-6-nitro-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2cc(NCCO)c([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of 5-(2-hydroxyethylamino)-6-nitro-1,3-dihydrobenzimidazol-2-one?
The InChIKey is UHNVYZJKWMWHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4/c14-2-1-10-7-3-5-6(12-9(15)11-5)4-8(7)13(16)17/h3-4,10,14H,1-2H2,(H2,11,12,15).
What are the key properties of 5-(2-hydroxyethylamino)-6-nitro-1,3-dihydrobenzimidazol-2-one?
5-(2-hydroxyethylamino)-6-nitro-1,3-dihydrobenzimidazol-2-one has a molecular weight of 238.20 g/mol, XLogP of 0.17, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethylamino)-6-nitro-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 3094156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).