methyl 5-amino-4-hydroxyimino-6-methylcyclohexa-1,5-diene-1-carboxylate

C9H12N2O3 — CID 87531758

IUPACmethyl 5-amino-4-hydroxyimino-6-methylcyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CCC(=NO)C(N)=C1C
InChIInChI=1S/C9H12N2O3/c1-5-6(9(12)14-2)3-4-7(11-13)8(5)10/h3,13H,4,10H2,1-2H3
InChIKeyFZCMJLFDFOKZNS-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.55
Rot. Bonds1

About methyl 5-amino-4-hydroxyimino-6-methylcyclohexa-1,5-diene-1-carboxylate

methyl 5-amino-4-hydroxyimino-6-methylcyclohexa-1,5-diene-1-carboxylate (PubChem CID 87531758) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is methyl 5-amino-4-hydroxyimino-6-methylcyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-4-hydroxyimino-6-methylcyclohexa-1,5-diene-1-carboxylate
PubChem CID87531758
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Namemethyl 5-amino-4-hydroxyimino-6-methylcyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CCC(=NO)C(N)=C1C
InChIInChI=1S/C9H12N2O3/c1-5-6(9(12)14-2)3-4-7(11-13)8(5)10/h3,13H,4,10H2,1-2H3
InChIKeyFZCMJLFDFOKZNS-UHFFFAOYSA-N
XLogP0.55
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 methyl 5-amino-4-hydroxyimino-6-methylcyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 5-amino-4-hydroxyimino-6-methylcyclohexa-1,5-diene-1-carboxylate (CID 87531758) is methyl 5-amino-4-hydroxyimino-6-methylcyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 5-amino-4-hydroxyimino-6-methylcyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 5-amino-4-hydroxyimino-6-methylcyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=CCC(=NO)C(N)=C1C.
What is the InChIKey of methyl 5-amino-4-hydroxyimino-6-methylcyclohexa-1,5-diene-1-carboxylate?
The InChIKey is FZCMJLFDFOKZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-5-6(9(12)14-2)3-4-7(11-13)8(5)10/h3,13H,4,10H2,1-2H3.
What are the key properties of methyl 5-amino-4-hydroxyimino-6-methylcyclohexa-1,5-diene-1-carboxylate?
methyl 5-amino-4-hydroxyimino-6-methylcyclohexa-1,5-diene-1-carboxylate has a molecular weight of 196.21 g/mol, XLogP of 0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-4-hydroxyimino-6-methylcyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 87531758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).