7-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine

C10H15N5O3 — CID 66211319

IUPAC7-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine
SMILESCn1cnc([N+](=O)[O-])c1NC1C(N)C2CCOC21
InChIInChI=1S/C10H15N5O3/c1-14-4-12-9(15(16)17)10(14)13-7-6(11)5-2-3-18-8(5)7/h4-8,13H,2-3,11H2,1H3
InChIKeySFDGFZKKOOMMQT-UHFFFAOYSA-N
MW253.26 g/mol
LogP-0.15
Rot. Bonds3

About 7-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine

7-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine (PubChem CID 66211319) has the molecular formula C10H15N5O3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 7-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine.

Molecular Properties

Compound Name7-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine
PubChem CID66211319
Molecular FormulaC10H15N5O3
Molecular Weight253.26 g/mol
Exact Mass253.12
IUPAC Name7-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine
SMILESCn1cnc([N+](=O)[O-])c1NC1C(N)C2CCOC21
InChIInChI=1S/C10H15N5O3/c1-14-4-12-9(15(16)17)10(14)13-7-6(11)5-2-3-18-8(5)7/h4-8,13H,2-3,11H2,1H3
InChIKeySFDGFZKKOOMMQT-UHFFFAOYSA-N
XLogP-0.15
TPSA108.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-0.15
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 7-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
The IUPAC name of 7-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine (CID 66211319) is 7-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine.
What is the SMILES notation for 7-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
The canonical SMILES for 7-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine is Cn1cnc([N+](=O)[O-])c1NC1C(N)C2CCOC21.
What is the InChIKey of 7-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
The InChIKey is SFDGFZKKOOMMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O3/c1-14-4-12-9(15(16)17)10(14)13-7-6(11)5-2-3-18-8(5)7/h4-8,13H,2-3,11H2,1H3.
What are the key properties of 7-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
7-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine has a molecular weight of 253.26 g/mol, XLogP of -0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine is sourced from PubChem (CID 66211319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).