methyl 4-carbamoyl-3-chlorobenzoate

C9H8ClNO3 — CID 171338558

IUPACmethyl 4-carbamoyl-3-chlorobenzoate
SMILESCOC(=O)c1ccc(C(N)=O)c(Cl)c1
InChIInChI=1S/C9H8ClNO3/c1-14-9(13)5-2-3-6(8(11)12)7(10)4-5/h2-4H,1H3,(H2,11,12)
InChIKeyVHESRTCPAZNZAF-UHFFFAOYSA-N
MW213.62 g/mol
LogP1.23
Rot. Bonds2

About methyl 4-carbamoyl-3-chlorobenzoate

methyl 4-carbamoyl-3-chlorobenzoate (PubChem CID 171338558) has the molecular formula C9H8ClNO3 and a molecular weight of 213.62 g/mol. Its IUPAC name is methyl 4-carbamoyl-3-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-carbamoyl-3-chlorobenzoate
PubChem CID171338558
Molecular FormulaC9H8ClNO3
Molecular Weight213.62 g/mol
Exact Mass213.02
IUPAC Namemethyl 4-carbamoyl-3-chlorobenzoate
SMILESCOC(=O)c1ccc(C(N)=O)c(Cl)c1
InChIInChI=1S/C9H8ClNO3/c1-14-9(13)5-2-3-6(8(11)12)7(10)4-5/h2-4H,1H3,(H2,11,12)
InChIKeyVHESRTCPAZNZAF-UHFFFAOYSA-N
XLogP1.23
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 3-carbamoyl-4-trimethylsilyloxybenzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-carbamoyl-3-chlorobenzoate?
The IUPAC name of methyl 4-carbamoyl-3-chlorobenzoate (CID 171338558) is methyl 4-carbamoyl-3-chlorobenzoate.
What is the SMILES notation for methyl 4-carbamoyl-3-chlorobenzoate?
The canonical SMILES for methyl 4-carbamoyl-3-chlorobenzoate is COC(=O)c1ccc(C(N)=O)c(Cl)c1.
What is the InChIKey of methyl 4-carbamoyl-3-chlorobenzoate?
The InChIKey is VHESRTCPAZNZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3/c1-14-9(13)5-2-3-6(8(11)12)7(10)4-5/h2-4H,1H3,(H2,11,12).
What are the key properties of methyl 4-carbamoyl-3-chlorobenzoate?
methyl 4-carbamoyl-3-chlorobenzoate has a molecular weight of 213.62 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-carbamoyl-3-chlorobenzoate is sourced from PubChem (CID 171338558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).