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

C12H15N3O2 — CID 66397141

IUPACN-[(2Z)-2-amino-2-hydroxyiminoethyl]-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCN(C/C(N)=N/O)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-[(2Z)-2-amino-2-hydroxyiminoethyl]-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

N-[(2Z)-2-amino-2-hydroxyiminoethyl]-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 66397141) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is N-[(2Z)-2-amino-2-hydroxyiminoethyl]-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-[(2Z)-2-amino-2-hydroxyiminoethyl]-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID66397141
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC NameN-[(2Z)-2-amino-2-hydroxyiminoethyl]-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCN(C/C(N)=N/O)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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Related Compounds

N-(2-amino-2-hydroxyiminoethyl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 77136038
N-(2-hydroxyethyl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396917
N-[(2-aminophenyl)methyl]-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66395690
N-(2-amino-2-hydroxyiminoethyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 76929190
N-(2-amino-2-hydroxyiminoethyl)-N-propan-2-yl-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 77044925
N-(2-amino-2-sulfanylideneethyl)-N-methyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 62719083
N-(3-aminopropyl)-N-ethylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396266
N-(2-amino-2-hydroxyiminoethyl)-N-methylbenzamide
CID 76928946
N-(4-aminocyclohexyl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 79121868
N'-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboximidamide
CID 64985525
2-[N-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)anilino]acetic acid
CID 66397245
N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 77136004

Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-2-amino-2-hydroxyiminoethyl]-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-[(2Z)-2-amino-2-hydroxyiminoethyl]-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 66397141) is N-[(2Z)-2-amino-2-hydroxyiminoethyl]-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-[(2Z)-2-amino-2-hydroxyiminoethyl]-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-[(2Z)-2-amino-2-hydroxyiminoethyl]-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is CN(C/C(N)=N/O)C(=O)C1Cc2ccccc21.
What is the InChIKey of N-[(2Z)-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-[(2Z)-2-amino-2-hydroxyiminoethyl]-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-[(2Z)-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-[(2Z)-2-amino-2-hydroxyiminoethyl]-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 66397141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).