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

C12H11ClN2O3 — CID 55181754

IUPAC4-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzoic acid
SMILESCc1cc(CNc2cc(Cl)ccc2C(=O)O)on1
InChIInChI=1S/C12H11ClN2O3/c1-7-4-9(18-15-7)6-14-11-5-8(13)2-3-10(11)12(16)17/h2-5,14H,6H2,1H3,(H,16,17)
InChIKeyBWKKBYKCBAJUEV-UHFFFAOYSA-N
MW266.68 g/mol
LogP2.95
Rot. Bonds4

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

4-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzoic acid (PubChem CID 55181754) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is 4-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzoic acid
PubChem CID55181754
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name4-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzoic acid
SMILESCc1cc(CNc2cc(Cl)ccc2C(=O)O)on1
InChIInChI=1S/C12H11ClN2O3/c1-7-4-9(18-15-7)6-14-11-5-8(13)2-3-10(11)12(16)17/h2-5,14H,6H2,1H3,(H,16,17)
InChIKeyBWKKBYKCBAJUEV-UHFFFAOYSA-N
XLogP2.95
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzoic acid?
The IUPAC name of 4-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzoic acid (CID 55181754) is 4-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzoic acid?
The canonical SMILES for 4-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzoic acid is Cc1cc(CNc2cc(Cl)ccc2C(=O)O)on1.
What is the InChIKey of 4-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzoic acid?
The InChIKey is BWKKBYKCBAJUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-7-4-9(18-15-7)6-14-11-5-8(13)2-3-10(11)12(16)17/h2-5,14H,6H2,1H3,(H,16,17).
What are the key properties of 4-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzoic acid?
4-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzoic acid has a molecular weight of 266.68 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzoic acid is sourced from PubChem (CID 55181754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).