methyl 4-carbamoylbenzoate

C9H9NO3 — CID 596094

IUPACmethyl 4-carbamoylbenzoate
SMILESCOC(=O)c1ccc(C(N)=O)cc1
InChIInChI=1S/C9H9NO3/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3,(H2,10,11)
InChIKeyBAXOYLCGOYSPJH-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.57
Rot. Bonds2

About methyl 4-carbamoylbenzoate

methyl 4-carbamoylbenzoate (PubChem CID 596094) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is methyl 4-carbamoylbenzoate.

Molecular Properties

Compound Namemethyl 4-carbamoylbenzoate
PubChem CID596094
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Namemethyl 4-carbamoylbenzoate
SMILESCOC(=O)c1ccc(C(N)=O)cc1
InChIInChI=1S/C9H9NO3/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3,(H2,10,11)
InChIKeyBAXOYLCGOYSPJH-UHFFFAOYSA-N
XLogP0.57
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-carbamoylbenzoate?
The IUPAC name of methyl 4-carbamoylbenzoate (CID 596094) is methyl 4-carbamoylbenzoate.
What is the SMILES notation for methyl 4-carbamoylbenzoate?
The canonical SMILES for methyl 4-carbamoylbenzoate is COC(=O)c1ccc(C(N)=O)cc1.
What is the InChIKey of methyl 4-carbamoylbenzoate?
The InChIKey is BAXOYLCGOYSPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3,(H2,10,11).
What are the key properties of methyl 4-carbamoylbenzoate?
methyl 4-carbamoylbenzoate has a molecular weight of 179.17 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-carbamoylbenzoate is sourced from PubChem (CID 596094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).