methyl 2-(hydroxyamino)-3-(2-oxopropanoylamino)benzoate

C11H12N2O5 — CID 167038741

IUPACmethyl 2-(hydroxyamino)-3-(2-oxopropanoylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)=O)c1NO
InChIInChI=1S/C11H12N2O5/c1-6(14)10(15)12-8-5-3-4-7(9(8)13-17)11(16)18-2/h3-5,13,17H,1-2H3,(H,12,15)
InChIKeyOYMNSILANYRMNK-UHFFFAOYSA-N
MW252.23 g/mol
LogP0.80
Rot. Bonds4

About methyl 2-(hydroxyamino)-3-(2-oxopropanoylamino)benzoate

methyl 2-(hydroxyamino)-3-(2-oxopropanoylamino)benzoate (PubChem CID 167038741) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is methyl 2-(hydroxyamino)-3-(2-oxopropanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-(hydroxyamino)-3-(2-oxopropanoylamino)benzoate
PubChem CID167038741
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Namemethyl 2-(hydroxyamino)-3-(2-oxopropanoylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)=O)c1NO
InChIInChI=1S/C11H12N2O5/c1-6(14)10(15)12-8-5-3-4-7(9(8)13-17)11(16)18-2/h3-5,13,17H,1-2H3,(H,12,15)
InChIKeyOYMNSILANYRMNK-UHFFFAOYSA-N
XLogP0.80
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-oxopropanoylamino)benzoate
CID 82127719
methyl 2-(2-methylprop-2-enoylamino)benzoate
CID 23293368
methyl 2-[[2-(3-methylbutylamino)-2-oxoacetyl]amino]benzoate
CID 108512526
methyl 3-(2-chloropropanoylamino)-2-methylbenzoate
CID 43699222
methyl 2-[[(E)-2-methylpent-2-enoyl]amino]benzoate
CID 43623371
methyl 3-[[(2R)-2-aminopropanoyl]amino]-2-methylbenzoate
CID 54996081
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[(2-methyl-3-phenylprop-2-enoyl)amino]benzoate
CID 890488
methyl 2-methyl-3-(3-methylbutanoylamino)benzoate
CID 17297258
methyl 2-[[2-(ethylamino)-2-oxoacetyl]amino]benzoate
CID 108512394
methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108501747
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666

Frequently Asked Questions

What is the IUPAC name of methyl 2-(hydroxyamino)-3-(2-oxopropanoylamino)benzoate?
The IUPAC name of methyl 2-(hydroxyamino)-3-(2-oxopropanoylamino)benzoate (CID 167038741) is methyl 2-(hydroxyamino)-3-(2-oxopropanoylamino)benzoate.
What is the SMILES notation for methyl 2-(hydroxyamino)-3-(2-oxopropanoylamino)benzoate?
The canonical SMILES for methyl 2-(hydroxyamino)-3-(2-oxopropanoylamino)benzoate is COC(=O)c1cccc(NC(=O)C(C)=O)c1NO.
What is the InChIKey of methyl 2-(hydroxyamino)-3-(2-oxopropanoylamino)benzoate?
The InChIKey is OYMNSILANYRMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-6(14)10(15)12-8-5-3-4-7(9(8)13-17)11(16)18-2/h3-5,13,17H,1-2H3,(H,12,15).
What are the key properties of methyl 2-(hydroxyamino)-3-(2-oxopropanoylamino)benzoate?
methyl 2-(hydroxyamino)-3-(2-oxopropanoylamino)benzoate has a molecular weight of 252.23 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(hydroxyamino)-3-(2-oxopropanoylamino)benzoate is sourced from PubChem (CID 167038741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).