8-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine

C11H17N5O3 — CID 66213119

IUPAC8-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
SMILESCn1cnc([N+](=O)[O-])c1NC1C(N)C2CCCOC21
InChIInChI=1S/C11H17N5O3/c1-15-5-13-10(16(17)18)11(15)14-8-7(12)6-3-2-4-19-9(6)8/h5-9,14H,2-4,12H2,1H3
InChIKeyLEWJUOQNWYLDQO-UHFFFAOYSA-N
MW267.29 g/mol
LogP0.24
Rot. Bonds3

About 8-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine

8-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine (PubChem CID 66213119) has the molecular formula C11H17N5O3 and a molecular weight of 267.29 g/mol. Its IUPAC name is 8-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine.

Molecular Properties

Compound Name8-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
PubChem CID66213119
Molecular FormulaC11H17N5O3
Molecular Weight267.29 g/mol
Exact Mass267.13
IUPAC Name8-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
SMILESCn1cnc([N+](=O)[O-])c1NC1C(N)C2CCCOC21
InChIInChI=1S/C11H17N5O3/c1-15-5-13-10(16(17)18)11(15)14-8-7(12)6-3-2-4-19-9(6)8/h5-9,14H,2-4,12H2,1H3
InChIKeyLEWJUOQNWYLDQO-UHFFFAOYSA-N
XLogP0.24
TPSA108.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.24
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 8-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine?
The IUPAC name of 8-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine (CID 66213119) is 8-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine.
What is the SMILES notation for 8-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine?
The canonical SMILES for 8-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine is Cn1cnc([N+](=O)[O-])c1NC1C(N)C2CCCOC21.
What is the InChIKey of 8-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine?
The InChIKey is LEWJUOQNWYLDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3/c1-15-5-13-10(16(17)18)11(15)14-8-7(12)6-3-2-4-19-9(6)8/h5-9,14H,2-4,12H2,1H3.
What are the key properties of 8-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine?
8-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine has a molecular weight of 267.29 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine is sourced from PubChem (CID 66213119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).