2-chloro-6-(3-ethoxypropanoylamino)benzoic acid

C12H14ClNO4 — CID 63724109

IUPAC2-chloro-6-(3-ethoxypropanoylamino)benzoic acid
SMILESCCOCCC(=O)Nc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C12H14ClNO4/c1-2-18-7-6-10(15)14-9-5-3-4-8(13)11(9)12(16)17/h3-5H,2,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyNBUZAADVIAWNDL-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.40
Rot. Bonds6

About 2-chloro-6-(3-ethoxypropanoylamino)benzoic acid

2-chloro-6-(3-ethoxypropanoylamino)benzoic acid (PubChem CID 63724109) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 2-chloro-6-(3-ethoxypropanoylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-6-(3-ethoxypropanoylamino)benzoic acid
PubChem CID63724109
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name2-chloro-6-(3-ethoxypropanoylamino)benzoic acid
SMILESCCOCCC(=O)Nc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C12H14ClNO4/c1-2-18-7-6-10(15)14-9-5-3-4-8(13)11(9)12(16)17/h3-5H,2,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyNBUZAADVIAWNDL-UHFFFAOYSA-N
XLogP2.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-(pentanoylamino)benzoic acid
CID 55231346
2-chloro-6-[[2-(2-methoxyethoxy)acetyl]amino]benzoic acid
CID 63724965
2-chloro-6-(3-phenylpropanoylamino)benzoic acid
CID 63723256
2-(4-aminobutanoylamino)-6-chlorobenzoic acid
CID 63722595
2-chloro-6-[(2-methylsulfanylacetyl)amino]benzoic acid
CID 63724953
2-(6-aminohexanoylamino)-6-chlorobenzoic acid
CID 63724633
N-(2-amino-6-chlorophenyl)-3-ethoxypropanamide
CID 62590078
2-chloro-6-(1-ethoxypropan-2-ylamino)benzoic acid
CID 62710680
3-amino-N-[3-chloro-2-(2-ethoxyethoxy)phenyl]propanamide;hydrochloride
CID 119302410
2-chloro-6-[[2-(4-chlorophenyl)acetyl]amino]benzoic acid
CID 63724266
2-[3-(aminomethyl)pentanoylamino]-6-chlorobenzoic acid
CID 81079723
3-(3-ethoxypropanoylamino)benzoic acid
CID 55023446

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3-ethoxypropanoylamino)benzoic acid?
The IUPAC name of 2-chloro-6-(3-ethoxypropanoylamino)benzoic acid (CID 63724109) is 2-chloro-6-(3-ethoxypropanoylamino)benzoic acid.
What is the SMILES notation for 2-chloro-6-(3-ethoxypropanoylamino)benzoic acid?
The canonical SMILES for 2-chloro-6-(3-ethoxypropanoylamino)benzoic acid is CCOCCC(=O)Nc1cccc(Cl)c1C(=O)O.
What is the InChIKey of 2-chloro-6-(3-ethoxypropanoylamino)benzoic acid?
The InChIKey is NBUZAADVIAWNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-2-18-7-6-10(15)14-9-5-3-4-8(13)11(9)12(16)17/h3-5H,2,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-chloro-6-(3-ethoxypropanoylamino)benzoic acid?
2-chloro-6-(3-ethoxypropanoylamino)benzoic acid has a molecular weight of 271.70 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3-ethoxypropanoylamino)benzoic acid is sourced from PubChem (CID 63724109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).