N-(2-amino-2-hydroxyiminoethyl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C12H15N3O2 — CID 77136038

IUPACN-(2-amino-2-hydroxyiminoethyl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCN(CC(N)=NO)C(=O)C1Cc2ccccc21
InChIInChI=1S/C12H15N3O2/c1-15(7-11(13)14-17)12(16)10-6-8-4-2-3-5-9(8)10/h2-5,10,17H,6-7H2,1H3,(H2,13,14)
InChIKeyOVDYEBMQQDONIO-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.53
Rot. Bonds3

About N-(2-amino-2-hydroxyiminoethyl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

N-(2-amino-2-hydroxyiminoethyl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 77136038) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is N-(2-amino-2-hydroxyiminoethyl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-hydroxyiminoethyl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID77136038
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC NameN-(2-amino-2-hydroxyiminoethyl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCN(CC(N)=NO)C(=O)C1Cc2ccccc21
InChIInChI=1S/C12H15N3O2/c1-15(7-11(13)14-17)12(16)10-6-8-4-2-3-5-9(8)10/h2-5,10,17H,6-7H2,1H3,(H2,13,14)
InChIKeyOVDYEBMQQDONIO-UHFFFAOYSA-N
XLogP0.53
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-hydroxyiminoethyl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-(2-amino-2-hydroxyiminoethyl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 77136038) is N-(2-amino-2-hydroxyiminoethyl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-(2-amino-2-hydroxyiminoethyl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-(2-amino-2-hydroxyiminoethyl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is CN(CC(N)=NO)C(=O)C1Cc2ccccc21.
What is the InChIKey of N-(2-amino-2-hydroxyiminoethyl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is OVDYEBMQQDONIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-15(7-11(13)14-17)12(16)10-6-8-4-2-3-5-9(8)10/h2-5,10,17H,6-7H2,1H3,(H2,13,14).
What are the key properties of N-(2-amino-2-hydroxyiminoethyl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-(2-amino-2-hydroxyiminoethyl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 233.27 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-hydroxyiminoethyl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 77136038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).