N'-hydroxy-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5,7-tetraene-7-carboximidamide;hydrochloride

C11H13ClN2O3 — CID 88825961

IUPACN'-hydroxy-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5,7-tetraene-7-carboximidamide;hydrochloride
SMILESCOc1cc2c(cc1OC)C(C(N)=NO)=C2.Cl
InChIInChI=1S/C11H12N2O3.ClH/c1-15-9-4-6-3-8(11(12)13-14)7(6)5-10(9)16-2;/h3-5,14H,1-2H3,(H2,12,13);1H
InChIKeyMLYHVTAYEDEWOF-UHFFFAOYSA-N
MW256.69 g/mol
LogP1.73
Rot. Bonds3

About N'-hydroxy-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5,7-tetraene-7-carboximidamide;hydrochloride

N'-hydroxy-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5,7-tetraene-7-carboximidamide;hydrochloride (PubChem CID 88825961) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is N'-hydroxy-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5,7-tetraene-7-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-hydroxy-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5,7-tetraene-7-carboximidamide;hydrochloride
PubChem CID88825961
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC NameN'-hydroxy-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5,7-tetraene-7-carboximidamide;hydrochloride
SMILESCOc1cc2c(cc1OC)C(C(N)=NO)=C2.Cl
InChIInChI=1S/C11H12N2O3.ClH/c1-15-9-4-6-3-8(11(12)13-14)7(6)5-10(9)16-2;/h3-5,14H,1-2H3,(H2,12,13);1H
InChIKeyMLYHVTAYEDEWOF-UHFFFAOYSA-N
XLogP1.73
TPSA77.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-hydroxy-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5,7-tetraene-7-carboximidamide;hydrochloride 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 N'-hydroxy-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5,7-tetraene-7-carboximidamide;hydrochloride?
The IUPAC name of N'-hydroxy-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5,7-tetraene-7-carboximidamide;hydrochloride (CID 88825961) is N'-hydroxy-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5,7-tetraene-7-carboximidamide;hydrochloride.
What is the SMILES notation for N'-hydroxy-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5,7-tetraene-7-carboximidamide;hydrochloride?
The canonical SMILES for N'-hydroxy-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5,7-tetraene-7-carboximidamide;hydrochloride is COc1cc2c(cc1OC)C(C(N)=NO)=C2.Cl.
What is the InChIKey of N'-hydroxy-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5,7-tetraene-7-carboximidamide;hydrochloride?
The InChIKey is MLYHVTAYEDEWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3.ClH/c1-15-9-4-6-3-8(11(12)13-14)7(6)5-10(9)16-2;/h3-5,14H,1-2H3,(H2,12,13);1H.
What are the key properties of N'-hydroxy-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5,7-tetraene-7-carboximidamide;hydrochloride?
N'-hydroxy-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5,7-tetraene-7-carboximidamide;hydrochloride has a molecular weight of 256.69 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5,7-tetraene-7-carboximidamide;hydrochloride is sourced from PubChem (CID 88825961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).