6-nitro-3-(oxetan-3-ylmethyl)-1H-benzimidazol-2-one

C11H11N3O4 — CID 167458392

IUPAC6-nitro-3-(oxetan-3-ylmethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc([N+](=O)[O-])ccc2n1CC1COC1
InChIInChI=1S/C11H11N3O4/c15-11-12-9-3-8(14(16)17)1-2-10(9)13(11)4-7-5-18-6-7/h1-3,7H,4-6H2,(H,12,15)
InChIKeyAIHQQTHNXIUYBA-UHFFFAOYSA-N
MW249.23 g/mol
LogP0.88
Rot. Bonds3

About 6-nitro-3-(oxetan-3-ylmethyl)-1H-benzimidazol-2-one

6-nitro-3-(oxetan-3-ylmethyl)-1H-benzimidazol-2-one (PubChem CID 167458392) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 6-nitro-3-(oxetan-3-ylmethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-nitro-3-(oxetan-3-ylmethyl)-1H-benzimidazol-2-one
PubChem CID167458392
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name6-nitro-3-(oxetan-3-ylmethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc([N+](=O)[O-])ccc2n1CC1COC1
InChIInChI=1S/C11H11N3O4/c15-11-12-9-3-8(14(16)17)1-2-10(9)13(11)4-7-5-18-6-7/h1-3,7H,4-6H2,(H,12,15)
InChIKeyAIHQQTHNXIUYBA-UHFFFAOYSA-N
XLogP0.88
TPSA90.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.88
H-Bond Donors ≤ 51
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

3-[2-(dimethylamino)ethyl]-6-nitro-1H-benzimidazol-2-one
CID 19811332
4-(5-nitro-2-oxo-3H-benzimidazol-1-yl)butanoic acid
CID 23266454
6-chloro-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one
CID 117207372
3-(oxolan-3-ylmethyl)-1H-benzimidazol-2-one
CID 117206200
3,6-dinitro-9-[[(2R)-oxiran-2-yl]methyl]carbazole
CID 7038016
6-nitro-3-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazol-2-one
CID 58884993
3-(3-aminopropyl)-6-nitro-1H-benzimidazole-2-thione
CID 56666495
3-ethyl-6-nitro-1H-quinazoline-2,4-dione
CID 115587409
1-(cyclopropylmethyl)-3-hydroxy-6-nitroquinolin-2-one
CID 142375006
3-[(1-ethylpiperidin-4-yl)methyl]-6-methyl-1H-benzimidazol-2-one
CID 117207118
6-methyl-3-[(1-methylpiperidin-3-yl)methyl]-1H-benzimidazol-2-one
CID 117207368
4-[(5-fluoro-2-oxo-3H-benzimidazol-1-yl)methyl]piperidine-1-carboxylic acid
CID 172832405

Frequently Asked Questions

What is the IUPAC name of 6-nitro-3-(oxetan-3-ylmethyl)-1H-benzimidazol-2-one?
The IUPAC name of 6-nitro-3-(oxetan-3-ylmethyl)-1H-benzimidazol-2-one (CID 167458392) is 6-nitro-3-(oxetan-3-ylmethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 6-nitro-3-(oxetan-3-ylmethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 6-nitro-3-(oxetan-3-ylmethyl)-1H-benzimidazol-2-one is O=c1[nH]c2cc([N+](=O)[O-])ccc2n1CC1COC1.
What is the InChIKey of 6-nitro-3-(oxetan-3-ylmethyl)-1H-benzimidazol-2-one?
The InChIKey is AIHQQTHNXIUYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c15-11-12-9-3-8(14(16)17)1-2-10(9)13(11)4-7-5-18-6-7/h1-3,7H,4-6H2,(H,12,15).
What are the key properties of 6-nitro-3-(oxetan-3-ylmethyl)-1H-benzimidazol-2-one?
6-nitro-3-(oxetan-3-ylmethyl)-1H-benzimidazol-2-one has a molecular weight of 249.23 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3-(oxetan-3-ylmethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 167458392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).