3-chloro-4-[2-(methylamino)-2-oxoethoxy]benzoic acid

C10H10ClNO4 — CID 60693388

IUPAC3-chloro-4-[2-(methylamino)-2-oxoethoxy]benzoic acid
SMILESCNC(=O)COc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C10H10ClNO4/c1-12-9(13)5-16-8-3-2-6(10(14)15)4-7(8)11/h2-4H,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyNSYFEHWCGGZUMK-UHFFFAOYSA-N
MW243.65 g/mol
LogP1.16
Rot. Bonds4

About 3-chloro-4-[2-(methylamino)-2-oxoethoxy]benzoic acid

3-chloro-4-[2-(methylamino)-2-oxoethoxy]benzoic acid (PubChem CID 60693388) has the molecular formula C10H10ClNO4 and a molecular weight of 243.65 g/mol. Its IUPAC name is 3-chloro-4-[2-(methylamino)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[2-(methylamino)-2-oxoethoxy]benzoic acid
PubChem CID60693388
Molecular FormulaC10H10ClNO4
Molecular Weight243.65 g/mol
Exact Mass243.03
IUPAC Name3-chloro-4-[2-(methylamino)-2-oxoethoxy]benzoic acid
SMILESCNC(=O)COc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C10H10ClNO4/c1-12-9(13)5-16-8-3-2-6(10(14)15)4-7(8)11/h2-4H,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyNSYFEHWCGGZUMK-UHFFFAOYSA-N
XLogP1.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[2-(methoxycarbonylamino)-2-oxoethoxy]benzoic acid
CID 60676405
4-methoxy-3-[2-(methylamino)-2-oxoethoxy]benzoic acid
CID 24709160
3-chloro-4-[2-(cyclobutylamino)-2-oxoethoxy]benzoic acid
CID 146171644
2-(2-chloro-4-phenylphenoxy)-N-methylacetamide
CID 17466417
3-chloro-4-[2-oxo-2-(prop-2-enylamino)ethoxy]benzoic acid
CID 45303892
3-chloro-4-[2-(1-cyclopropylethylamino)-2-oxoethoxy]benzoic acid
CID 45303918
3-chloro-4-[2-oxo-2-(2-phenylethylamino)ethoxy]benzoic acid
CID 45418647
3-chloro-4-[2-(2-ethoxyanilino)-2-oxoethoxy]benzoic acid
CID 45418602
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
3-chloro-4-(3-methoxy-3-oxopropoxy)benzoic acid
CID 63947885
4-[2-(3-chloro-4-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoic acid
CID 45397187
3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-4-methylbenzoic acid
CID 45429183

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(methylamino)-2-oxoethoxy]benzoic acid?
The IUPAC name of 3-chloro-4-[2-(methylamino)-2-oxoethoxy]benzoic acid (CID 60693388) is 3-chloro-4-[2-(methylamino)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 3-chloro-4-[2-(methylamino)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 3-chloro-4-[2-(methylamino)-2-oxoethoxy]benzoic acid is CNC(=O)COc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-(methylamino)-2-oxoethoxy]benzoic acid?
The InChIKey is NSYFEHWCGGZUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4/c1-12-9(13)5-16-8-3-2-6(10(14)15)4-7(8)11/h2-4H,5H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-chloro-4-[2-(methylamino)-2-oxoethoxy]benzoic acid?
3-chloro-4-[2-(methylamino)-2-oxoethoxy]benzoic acid has a molecular weight of 243.65 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(methylamino)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 60693388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).