2-chloro-5-(2-ethylbutanoylamino)benzoic acid

C13H16ClNO3 — CID 60778386

IUPAC2-chloro-5-(2-ethylbutanoylamino)benzoic acid
SMILESCCC(CC)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H16ClNO3/c1-3-8(4-2)12(16)15-9-5-6-11(14)10(7-9)13(17)18/h5-8H,3-4H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyXUJJWPIRBIRVJL-UHFFFAOYSA-N
MW269.73 g/mol
LogP3.41
Rot. Bonds5

About 2-chloro-5-(2-ethylbutanoylamino)benzoic acid

2-chloro-5-(2-ethylbutanoylamino)benzoic acid (PubChem CID 60778386) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-chloro-5-(2-ethylbutanoylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(2-ethylbutanoylamino)benzoic acid
PubChem CID60778386
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-chloro-5-(2-ethylbutanoylamino)benzoic acid
SMILESCCC(CC)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H16ClNO3/c1-3-8(4-2)12(16)15-9-5-6-11(14)10(7-9)13(17)18/h5-8H,3-4H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyXUJJWPIRBIRVJL-UHFFFAOYSA-N
XLogP3.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-chloro-3-hydroxyphenyl)-2-ethylbutanamide
CID 64788855
2-chloro-5-(2-chloropropanoylamino)benzoic acid
CID 43701854
2-chloro-5-(2-hydroxypropanoylamino)benzoic acid
CID 83768315
2-chloro-5-[[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid
CID 79195612
2-chloro-5-(2-methoxypropanoylamino)benzoic acid
CID 112685827
2-chloro-5-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid
CID 61201406
2-chloro-5-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
CID 115986761
5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid
CID 61186407
N-(3,4-dibromophenyl)-2-ethylbutanamide
CID 3701645
5-[(2-aminoacetyl)amino]-2-chlorobenzoic acid
CID 43714080
4-[[(2R)-2-aminopropanoyl]amino]-2-chlorobenzoic acid
CID 78973494
2-chloro-5-[3-(ethylamino)propanoylamino]benzoic acid
CID 62834522

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(2-ethylbutanoylamino)benzoic acid?
The IUPAC name of 2-chloro-5-(2-ethylbutanoylamino)benzoic acid (CID 60778386) is 2-chloro-5-(2-ethylbutanoylamino)benzoic acid.
What is the SMILES notation for 2-chloro-5-(2-ethylbutanoylamino)benzoic acid?
The canonical SMILES for 2-chloro-5-(2-ethylbutanoylamino)benzoic acid is CCC(CC)C(=O)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-(2-ethylbutanoylamino)benzoic acid?
The InChIKey is XUJJWPIRBIRVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-3-8(4-2)12(16)15-9-5-6-11(14)10(7-9)13(17)18/h5-8H,3-4H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-chloro-5-(2-ethylbutanoylamino)benzoic acid?
2-chloro-5-(2-ethylbutanoylamino)benzoic acid has a molecular weight of 269.73 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(2-ethylbutanoylamino)benzoic acid is sourced from PubChem (CID 60778386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).