1-N,3-N-dihydroxy-5-[(7-methyl-7-bicyclo[4.2.0]octanyl)oxycarbonyl]benzene-1,3-diamine oxide

C16H22N2O6 — CID 22210193

IUPAC1-N,3-N-dihydroxy-5-[(7-methyl-7-bicyclo[4.2.0]octanyl)oxycarbonyl]benzene-1,3-diamine oxide
SMILESCC1(OC(=O)c2cc([NH+]([O-])O)cc([NH+]([O-])O)c2)CC2CCCCC21
InChIInChI=1S/C16H22N2O6/c1-16(9-10-4-2-3-5-14(10)16)24-15(19)11-6-12(17(20)21)8-13(7-11)18(22)23/h6-8,10,14,17-18,20,22H,2-5,9H2,1H3
InChIKeyNPTBBHPATJYZJT-UHFFFAOYSA-N
MW338.36 g/mol
LogP0.62
Rot. Bonds4

About 1-N,3-N-dihydroxy-5-[(7-methyl-7-bicyclo[4.2.0]octanyl)oxycarbonyl]benzene-1,3-diamine oxide

1-N,3-N-dihydroxy-5-[(7-methyl-7-bicyclo[4.2.0]octanyl)oxycarbonyl]benzene-1,3-diamine oxide (PubChem CID 22210193) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is 1-N,3-N-dihydroxy-5-[(7-methyl-7-bicyclo[4.2.0]octanyl)oxycarbonyl]benzene-1,3-diamine oxide.

Molecular Properties

Compound Name1-N,3-N-dihydroxy-5-[(7-methyl-7-bicyclo[4.2.0]octanyl)oxycarbonyl]benzene-1,3-diamine oxide
PubChem CID22210193
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Name1-N,3-N-dihydroxy-5-[(7-methyl-7-bicyclo[4.2.0]octanyl)oxycarbonyl]benzene-1,3-diamine oxide
SMILESCC1(OC(=O)c2cc([NH+]([O-])O)cc([NH+]([O-])O)c2)CC2CCCCC21
InChIInChI=1S/C16H22N2O6/c1-16(9-10-4-2-3-5-14(10)16)24-15(19)11-6-12(17(20)21)8-13(7-11)18(22)23/h6-8,10,14,17-18,20,22H,2-5,9H2,1H3
InChIKeyNPTBBHPATJYZJT-UHFFFAOYSA-N
XLogP0.62
TPSA121.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-N,3-N-dihydroxy-5-[(7-methyl-7-bicyclo[4.2.0]octanyl)oxycarbonyl]benzene-1,3-diamine oxide 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-N,3-N-dihydroxy-5-[(7-methyl-7-bicyclo[4.2.0]octanyl)oxycarbonyl]benzene-1,3-diamine oxide?
The IUPAC name of 1-N,3-N-dihydroxy-5-[(7-methyl-7-bicyclo[4.2.0]octanyl)oxycarbonyl]benzene-1,3-diamine oxide (CID 22210193) is 1-N,3-N-dihydroxy-5-[(7-methyl-7-bicyclo[4.2.0]octanyl)oxycarbonyl]benzene-1,3-diamine oxide.
What is the SMILES notation for 1-N,3-N-dihydroxy-5-[(7-methyl-7-bicyclo[4.2.0]octanyl)oxycarbonyl]benzene-1,3-diamine oxide?
The canonical SMILES for 1-N,3-N-dihydroxy-5-[(7-methyl-7-bicyclo[4.2.0]octanyl)oxycarbonyl]benzene-1,3-diamine oxide is CC1(OC(=O)c2cc([NH+]([O-])O)cc([NH+]([O-])O)c2)CC2CCCCC21.
What is the InChIKey of 1-N,3-N-dihydroxy-5-[(7-methyl-7-bicyclo[4.2.0]octanyl)oxycarbonyl]benzene-1,3-diamine oxide?
The InChIKey is NPTBBHPATJYZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-16(9-10-4-2-3-5-14(10)16)24-15(19)11-6-12(17(20)21)8-13(7-11)18(22)23/h6-8,10,14,17-18,20,22H,2-5,9H2,1H3.
What are the key properties of 1-N,3-N-dihydroxy-5-[(7-methyl-7-bicyclo[4.2.0]octanyl)oxycarbonyl]benzene-1,3-diamine oxide?
1-N,3-N-dihydroxy-5-[(7-methyl-7-bicyclo[4.2.0]octanyl)oxycarbonyl]benzene-1,3-diamine oxide has a molecular weight of 338.36 g/mol, XLogP of 0.62, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dihydroxy-5-[(7-methyl-7-bicyclo[4.2.0]octanyl)oxycarbonyl]benzene-1,3-diamine oxide is sourced from PubChem (CID 22210193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).