2-chloro-6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid

C13H13ClN2O3 — CID 114181032

IUPAC2-chloro-6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid
SMILESCc1nc(CNc2cccc(Cl)c2C(=O)O)oc1C
InChIInChI=1S/C13H13ClN2O3/c1-7-8(2)19-11(16-7)6-15-10-5-3-4-9(14)12(10)13(17)18/h3-5,15H,6H2,1-2H3,(H,17,18)
InChIKeyUSVHZTDXFJTDMQ-UHFFFAOYSA-N
MW280.71 g/mol
LogP3.26
Rot. Bonds4

About 2-chloro-6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid

2-chloro-6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid (PubChem CID 114181032) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 2-chloro-6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid
PubChem CID114181032
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name2-chloro-6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid
SMILESCc1nc(CNc2cccc(Cl)c2C(=O)O)oc1C
InChIInChI=1S/C13H13ClN2O3/c1-7-8(2)19-11(16-7)6-15-10-5-3-4-9(14)12(10)13(17)18/h3-5,15H,6H2,1-2H3,(H,17,18)
InChIKeyUSVHZTDXFJTDMQ-UHFFFAOYSA-N
XLogP3.26
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(2-acetamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-chlorobenzamide
CID 42329248
4-Chloro-2-(oxazole-4-carbonylamino)benzoic acid
CID 46245555
3-{[2-(2-Chlorophenyl)-5-trifluoromethyloxazole-4-carbonyl]amino}propionic acid
CID 117920033
2-(2-chloro-4-fluorophenyl)-N-[(5-methyl-2-{2-[(phenylacetyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]acetamide
CID 42248043
2-[(2,4-Dimethyl-1,3-oxazole-5-carbonyl)amino]-5-fluorobenzoic acid
CID 81620585
2-[(2,4-Dimethyl-1,3-oxazole-5-carbonyl)amino]-4-fluorobenzoic acid
CID 81621371
2-[(2,4-Dimethyl-1,3-oxazole-5-carbonyl)amino]-6-fluorobenzoic acid
CID 81622432
2-Amino-6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-fluorobenzoic acid
CID 106373174
2-Amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-fluorobenzoic acid
CID 106376454
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzoic acid
CID 106377662
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)methylamino]-3-fluorobenzoic acid
CID 114180483
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)methylamino]-5-fluorobenzoic acid
CID 114181034

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid?
The IUPAC name of 2-chloro-6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid (CID 114181032) is 2-chloro-6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid?
The canonical SMILES for 2-chloro-6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid is Cc1nc(CNc2cccc(Cl)c2C(=O)O)oc1C.
What is the InChIKey of 2-chloro-6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid?
The InChIKey is USVHZTDXFJTDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-7-8(2)19-11(16-7)6-15-10-5-3-4-9(14)12(10)13(17)18/h3-5,15H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-chloro-6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid?
2-chloro-6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid has a molecular weight of 280.71 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 114181032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).