2-[2-[(4-chloro-2,1,3-benzoxadiazol-7-yl)amino]-2-oxoethyl]benzoic acid

C15H10ClN3O4 — CID 56762052

IUPAC2-[2-[(4-chloro-2,1,3-benzoxadiazol-7-yl)amino]-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccccc1C(=O)O)Nc1ccc(Cl)c2nonc12
InChIInChI=1S/C15H10ClN3O4/c16-10-5-6-11(14-13(10)18-23-19-14)17-12(20)7-8-3-1-2-4-9(8)15(21)22/h1-6H,7H2,(H,17,20)(H,21,22)
InChIKeyGLWGDQTWRKRGPV-UHFFFAOYSA-N
MW331.72 g/mol
LogP2.76
Rot. Bonds4

About 2-[2-[(4-chloro-2,1,3-benzoxadiazol-7-yl)amino]-2-oxoethyl]benzoic acid

2-[2-[(4-chloro-2,1,3-benzoxadiazol-7-yl)amino]-2-oxoethyl]benzoic acid (PubChem CID 56762052) has the molecular formula C15H10ClN3O4 and a molecular weight of 331.72 g/mol. Its IUPAC name is 2-[2-[(4-chloro-2,1,3-benzoxadiazol-7-yl)amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-chloro-2,1,3-benzoxadiazol-7-yl)amino]-2-oxoethyl]benzoic acid
PubChem CID56762052
Molecular FormulaC15H10ClN3O4
Molecular Weight331.72 g/mol
Exact Mass331.04
IUPAC Name2-[2-[(4-chloro-2,1,3-benzoxadiazol-7-yl)amino]-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccccc1C(=O)O)Nc1ccc(Cl)c2nonc12
InChIInChI=1S/C15H10ClN3O4/c16-10-5-6-11(14-13(10)18-23-19-14)17-12(20)7-8-3-1-2-4-9(8)15(21)22/h1-6H,7H2,(H,17,20)(H,21,22)
InChIKeyGLWGDQTWRKRGPV-UHFFFAOYSA-N
XLogP2.76
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.72
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]benzoic acid
CID 104601404
2-[[2-(2-chlorophenyl)acetyl]amino]benzoic acid
CID 17296977
2-[2-[(5-bromoquinolin-8-yl)amino]-2-oxoethyl]benzoic acid
CID 56761360
2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]benzoic acid
CID 104601623
3-chloro-4-[[2-(2-hydroxyphenyl)acetyl]amino]benzoic acid
CID 80722030
2-[2-[2-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-oxoethyl]benzoic acid
CID 56762098
2-[2-(isoquinolin-8-ylamino)-2-oxoethyl]benzoic acid
CID 11779892
2-[2-(2,6-dibromoanilino)-2-oxoethyl]benzoic acid
CID 107596792
2-[2-(4-methylanilino)-2-oxoethyl]benzoic acid
CID 12558883
2-[2-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-oxoethyl]benzoic acid
CID 107462256
N-(2-benzoylphenyl)-2-(2-chlorophenyl)acetamide
CID 100633810
3-amino-4-[[2-(2-chlorophenyl)acetyl]amino]benzoic acid
CID 63117383

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chloro-2,1,3-benzoxadiazol-7-yl)amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[(4-chloro-2,1,3-benzoxadiazol-7-yl)amino]-2-oxoethyl]benzoic acid (CID 56762052) is 2-[2-[(4-chloro-2,1,3-benzoxadiazol-7-yl)amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(4-chloro-2,1,3-benzoxadiazol-7-yl)amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[(4-chloro-2,1,3-benzoxadiazol-7-yl)amino]-2-oxoethyl]benzoic acid is O=C(Cc1ccccc1C(=O)O)Nc1ccc(Cl)c2nonc12.
What is the InChIKey of 2-[2-[(4-chloro-2,1,3-benzoxadiazol-7-yl)amino]-2-oxoethyl]benzoic acid?
The InChIKey is GLWGDQTWRKRGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O4/c16-10-5-6-11(14-13(10)18-23-19-14)17-12(20)7-8-3-1-2-4-9(8)15(21)22/h1-6H,7H2,(H,17,20)(H,21,22).
What are the key properties of 2-[2-[(4-chloro-2,1,3-benzoxadiazol-7-yl)amino]-2-oxoethyl]benzoic acid?
2-[2-[(4-chloro-2,1,3-benzoxadiazol-7-yl)amino]-2-oxoethyl]benzoic acid has a molecular weight of 331.72 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chloro-2,1,3-benzoxadiazol-7-yl)amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 56762052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).