2-(3-chloro-4-methylanilino)-1,3-benzoxazole-6-carboxylic acid

C15H11ClN2O3 — CID 116690416

IUPAC2-(3-chloro-4-methylanilino)-1,3-benzoxazole-6-carboxylic acid
SMILESCc1ccc(Nc2nc3ccc(C(=O)O)cc3o2)cc1Cl
InChIInChI=1S/C15H11ClN2O3/c1-8-2-4-10(7-11(8)16)17-15-18-12-5-3-9(14(19)20)6-13(12)21-15/h2-7H,1H3,(H,17,18)(H,19,20)
InChIKeyNISYFYBTUHBZMU-UHFFFAOYSA-N
MW302.72 g/mol
LogP4.23
Rot. Bonds3

About 2-(3-chloro-4-methylanilino)-1,3-benzoxazole-6-carboxylic acid

2-(3-chloro-4-methylanilino)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116690416) has the molecular formula C15H11ClN2O3 and a molecular weight of 302.72 g/mol. Its IUPAC name is 2-(3-chloro-4-methylanilino)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-4-methylanilino)-1,3-benzoxazole-6-carboxylic acid
PubChem CID116690416
Molecular FormulaC15H11ClN2O3
Molecular Weight302.72 g/mol
Exact Mass302.05
IUPAC Name2-(3-chloro-4-methylanilino)-1,3-benzoxazole-6-carboxylic acid
SMILESCc1ccc(Nc2nc3ccc(C(=O)O)cc3o2)cc1Cl
InChIInChI=1S/C15H11ClN2O3/c1-8-2-4-10(7-11(8)16)17-15-18-12-5-3-9(14(19)20)6-13(12)21-15/h2-7H,1H3,(H,17,18)(H,19,20)
InChIKeyNISYFYBTUHBZMU-UHFFFAOYSA-N
XLogP4.23
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-ethynylanilino)-1,3-benzoxazole-6-carboxylic acid
CID 116690362
2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690908
2-(3-chloro-4-methylanilino)pyrimidine-5-carboxylic acid
CID 82303474
2-(1-hydroxybutan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid
CID 114093801
2-[(4-methylphenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690577
2-chloro-6-(3-chloro-4-methylanilino)pyridine-4-carboxylic acid
CID 43343601
2-N-(3-chloro-4-methylphenyl)-1,3-benzoxazole-2,4-diamine
CID 79890696
2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690721
2-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690722
2-[(1-methylcyclopentyl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690826
2-(but-3-enylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691651
2-(5-chloro-2-methylphenoxy)-1,3-benzoxazole-6-carboxylic acid
CID 116690306

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylanilino)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(3-chloro-4-methylanilino)-1,3-benzoxazole-6-carboxylic acid (CID 116690416) is 2-(3-chloro-4-methylanilino)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-4-methylanilino)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(3-chloro-4-methylanilino)-1,3-benzoxazole-6-carboxylic acid is Cc1ccc(Nc2nc3ccc(C(=O)O)cc3o2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylanilino)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is NISYFYBTUHBZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O3/c1-8-2-4-10(7-11(8)16)17-15-18-12-5-3-9(14(19)20)6-13(12)21-15/h2-7H,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-(3-chloro-4-methylanilino)-1,3-benzoxazole-6-carboxylic acid?
2-(3-chloro-4-methylanilino)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 302.72 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylanilino)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116690416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).