methyl 3-amino-5-[(E)-hydroxyiminomethyl]benzoate

C9H10N2O3 — CID 10726461

IUPACmethyl 3-amino-5-[(E)-hydroxyiminomethyl]benzoate
SMILESCOC(=O)c1cc(N)cc(/C=N/O)c1
InChIInChI=1S/C9H10N2O3/c1-14-9(12)7-2-6(5-11-13)3-8(10)4-7/h2-5,13H,10H2,1H3/b11-5+
InChIKeyCVJSCYYKJNPRTL-VZUCSPMQSA-N
MW194.19 g/mol
LogP0.86
Rot. Bonds2

About methyl 3-amino-5-[(E)-hydroxyiminomethyl]benzoate

methyl 3-amino-5-[(E)-hydroxyiminomethyl]benzoate (PubChem CID 10726461) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is methyl 3-amino-5-[(E)-hydroxyiminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-[(E)-hydroxyiminomethyl]benzoate
PubChem CID10726461
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Namemethyl 3-amino-5-[(E)-hydroxyiminomethyl]benzoate
SMILESCOC(=O)c1cc(N)cc(/C=N/O)c1
InChIInChI=1S/C9H10N2O3/c1-14-9(12)7-2-6(5-11-13)3-8(10)4-7/h2-5,13H,10H2,1H3/b11-5+
InChIKeyCVJSCYYKJNPRTL-VZUCSPMQSA-N
XLogP0.86
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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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Related Compounds

methyl 3-amino-5-(3-amino-3-oxoprop-1-enyl)benzoate
CID 169482349
methyl 3-amino-5-(2-hydroxyacetyl)benzoate
CID 90265389
dimethyl 5-formylbenzene-1,3-dicarboxylate
CID 15183982
ethane;methyl 3-amino-5-(hydroxymethyl)benzoate
CID 145485073
methyl 3-azido-5-formylbenzoate
CID 151860200
methyl 3-amino-5-ethoxybenzoate
CID 45089063
methyl 3-amino-5-[1,2-dihydroxy-3-(methylamino)propyl]benzoate
CID 171858622
methyl 3-(acetyliminomethyl)-5-(methylcarbamoyl)benzoate
CID 54224543
methyl 3-amino-5-ethylsulfanylbenzoate
CID 91876098
methyl 2-chloro-5-(hydroxyiminomethyl)benzoate
CID 118418732
1-amino-3-methoxycarbonyl-5-(sulfinoamino)benzene
CID 174333089
methyl 3-formyl-5-methylbenzoate
CID 58369548

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[(E)-hydroxyiminomethyl]benzoate?
The IUPAC name of methyl 3-amino-5-[(E)-hydroxyiminomethyl]benzoate (CID 10726461) is methyl 3-amino-5-[(E)-hydroxyiminomethyl]benzoate.
What is the SMILES notation for methyl 3-amino-5-[(E)-hydroxyiminomethyl]benzoate?
The canonical SMILES for methyl 3-amino-5-[(E)-hydroxyiminomethyl]benzoate is COC(=O)c1cc(N)cc(/C=N/O)c1.
What is the InChIKey of methyl 3-amino-5-[(E)-hydroxyiminomethyl]benzoate?
The InChIKey is CVJSCYYKJNPRTL-VZUCSPMQSA-N. The full InChI is InChI=1S/C9H10N2O3/c1-14-9(12)7-2-6(5-11-13)3-8(10)4-7/h2-5,13H,10H2,1H3/b11-5+.
What are the key properties of methyl 3-amino-5-[(E)-hydroxyiminomethyl]benzoate?
methyl 3-amino-5-[(E)-hydroxyiminomethyl]benzoate has a molecular weight of 194.19 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[(E)-hydroxyiminomethyl]benzoate is sourced from PubChem (CID 10726461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).