[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]carbamic acid

C11H9NO6 — CID 69111970

IUPAC[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]carbamic acid
SMILESCOC(=O)c1ccc(C(=O)C(=O)NC(=O)O)cc1
InChIInChI=1S/C11H9NO6/c1-18-10(15)7-4-2-6(3-5-7)8(13)9(14)12-11(16)17/h2-5H,1H3,(H,12,14)(H,16,17)
InChIKeyYBFFCNWWYMHBGX-UHFFFAOYSA-N
MW251.19 g/mol
LogP0.45
Rot. Bonds3

About [2-(4-methoxycarbonylphenyl)-2-oxoacetyl]carbamic acid

[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]carbamic acid (PubChem CID 69111970) has the molecular formula C11H9NO6 and a molecular weight of 251.19 g/mol. Its IUPAC name is [2-(4-methoxycarbonylphenyl)-2-oxoacetyl]carbamic acid.

Molecular Properties

Compound Name[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]carbamic acid
PubChem CID69111970
Molecular FormulaC11H9NO6
Molecular Weight251.19 g/mol
Exact Mass251.04
IUPAC Name[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]carbamic acid
SMILESCOC(=O)c1ccc(C(=O)C(=O)NC(=O)O)cc1
InChIInChI=1S/C11H9NO6/c1-18-10(15)7-4-2-6(3-5-7)8(13)9(14)12-11(16)17/h2-5H,1H3,(H,12,14)(H,16,17)
InChIKeyYBFFCNWWYMHBGX-UHFFFAOYSA-N
XLogP0.45
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 4-[(4-methylbenzoyl)carbamoyl]benzoate
CID 175211628
methyl 4-(2-chloro-2-oxoacetyl)benzoate
CID 139757358
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
CID 67391169
CID 67391169
4-hydroxybenzoic acid;methyl 4-hydroxybenzoate
CID 67377011
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
CID 159177716
CID 159177716
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
CID 157228504
CID 157228504

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxycarbonylphenyl)-2-oxoacetyl]carbamic acid?
The IUPAC name of [2-(4-methoxycarbonylphenyl)-2-oxoacetyl]carbamic acid (CID 69111970) is [2-(4-methoxycarbonylphenyl)-2-oxoacetyl]carbamic acid.
What is the SMILES notation for [2-(4-methoxycarbonylphenyl)-2-oxoacetyl]carbamic acid?
The canonical SMILES for [2-(4-methoxycarbonylphenyl)-2-oxoacetyl]carbamic acid is COC(=O)c1ccc(C(=O)C(=O)NC(=O)O)cc1.
What is the InChIKey of [2-(4-methoxycarbonylphenyl)-2-oxoacetyl]carbamic acid?
The InChIKey is YBFFCNWWYMHBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO6/c1-18-10(15)7-4-2-6(3-5-7)8(13)9(14)12-11(16)17/h2-5H,1H3,(H,12,14)(H,16,17).
What are the key properties of [2-(4-methoxycarbonylphenyl)-2-oxoacetyl]carbamic acid?
[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]carbamic acid has a molecular weight of 251.19 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxycarbonylphenyl)-2-oxoacetyl]carbamic acid is sourced from PubChem (CID 69111970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).