3-carbamoyl-4-chlorobenzoic acid

C8H6ClNO3 — CID 83385470

IUPAC3-carbamoyl-4-chlorobenzoic acid
SMILESNC(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C8H6ClNO3/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3H,(H2,10,11)(H,12,13)
InChIKeyGJPJLFODLWNAIW-UHFFFAOYSA-N
MW199.59 g/mol
LogP1.14
Rot. Bonds2

About 3-carbamoyl-4-chlorobenzoic acid

3-carbamoyl-4-chlorobenzoic acid (PubChem CID 83385470) has the molecular formula C8H6ClNO3 and a molecular weight of 199.59 g/mol. Its IUPAC name is 3-carbamoyl-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-carbamoyl-4-chlorobenzoic acid
PubChem CID83385470
Molecular FormulaC8H6ClNO3
Molecular Weight199.59 g/mol
Exact Mass199.00
IUPAC Name3-carbamoyl-4-chlorobenzoic acid
SMILESNC(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C8H6ClNO3/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3H,(H2,10,11)(H,12,13)
InChIKeyGJPJLFODLWNAIW-UHFFFAOYSA-N
XLogP1.14
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.59
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-4-chlorobenzoic acid?
The IUPAC name of 3-carbamoyl-4-chlorobenzoic acid (CID 83385470) is 3-carbamoyl-4-chlorobenzoic acid.
What is the SMILES notation for 3-carbamoyl-4-chlorobenzoic acid?
The canonical SMILES for 3-carbamoyl-4-chlorobenzoic acid is NC(=O)c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 3-carbamoyl-4-chlorobenzoic acid?
The InChIKey is GJPJLFODLWNAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO3/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3H,(H2,10,11)(H,12,13).
What are the key properties of 3-carbamoyl-4-chlorobenzoic acid?
3-carbamoyl-4-chlorobenzoic acid has a molecular weight of 199.59 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-4-chlorobenzoic acid is sourced from PubChem (CID 83385470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).