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

C15H12N2O3 — CID 116690397

IUPAC2-(N-methylanilino)-1,3-benzoxazole-6-carboxylic acid
SMILESCN(c1ccccc1)c1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C15H12N2O3/c1-17(11-5-3-2-4-6-11)15-16-12-8-7-10(14(18)19)9-13(12)20-15/h2-9H,1H3,(H,18,19)
InChIKeyAUMVQEBYDUDGEE-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.29
Rot. Bonds3

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

2-(N-methylanilino)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116690397) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-(N-methylanilino)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(N-methylanilino)-1,3-benzoxazole-6-carboxylic acid
PubChem CID116690397
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name2-(N-methylanilino)-1,3-benzoxazole-6-carboxylic acid
SMILESCN(c1ccccc1)c1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C15H12N2O3/c1-17(11-5-3-2-4-6-11)15-16-12-8-7-10(14(18)19)9-13(12)20-15/h2-9H,1H3,(H,18,19)
InChIKeyAUMVQEBYDUDGEE-UHFFFAOYSA-N
XLogP3.29
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690897
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116691534
2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116691259
2-[ethyl(2-methylbutyl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116691537
2-N-methyl-2-N-phenyl-1,3-benzoxazole-2,5-diamine
CID 79885344
2-(2-methylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357419
benzoic acid;N-methyl-N-phenylaniline
CID 158055475
2-phenylmethoxy-1,3-benzoxazole-6-carboxylic acid
CID 116690017
3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76979454
2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-benzoxazole-6-carboxylic acid
CID 106034983
2-[ethyl(piperidin-4-yl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690843
2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid
CID 112605925

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylanilino)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(N-methylanilino)-1,3-benzoxazole-6-carboxylic acid (CID 116690397) is 2-(N-methylanilino)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(N-methylanilino)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(N-methylanilino)-1,3-benzoxazole-6-carboxylic acid is CN(c1ccccc1)c1nc2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-(N-methylanilino)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is AUMVQEBYDUDGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-17(11-5-3-2-4-6-11)15-16-12-8-7-10(14(18)19)9-13(12)20-15/h2-9H,1H3,(H,18,19).
What are the key properties of 2-(N-methylanilino)-1,3-benzoxazole-6-carboxylic acid?
2-(N-methylanilino)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 268.27 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylanilino)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116690397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).