3-[methyl(propan-2-yl)amino]-1,2-benzoxazole-7-carboxylic acid

C12H14N2O3 — CID 83841357

IUPAC3-[methyl(propan-2-yl)amino]-1,2-benzoxazole-7-carboxylic acid
SMILESCC(C)N(C)c1noc2c(C(=O)O)cccc12
InChIInChI=1S/C12H14N2O3/c1-7(2)14(3)11-8-5-4-6-9(12(15)16)10(8)17-13-11/h4-7H,1-3H3,(H,15,16)
InChIKeyPCHXJKJZLZHHGK-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.37
Rot. Bonds3

About 3-[methyl(propan-2-yl)amino]-1,2-benzoxazole-7-carboxylic acid

3-[methyl(propan-2-yl)amino]-1,2-benzoxazole-7-carboxylic acid (PubChem CID 83841357) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-[methyl(propan-2-yl)amino]-1,2-benzoxazole-7-carboxylic acid.

Molecular Properties

Compound Name3-[methyl(propan-2-yl)amino]-1,2-benzoxazole-7-carboxylic acid
PubChem CID83841357
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-[methyl(propan-2-yl)amino]-1,2-benzoxazole-7-carboxylic acid
SMILESCC(C)N(C)c1noc2c(C(=O)O)cccc12
InChIInChI=1S/C12H14N2O3/c1-7(2)14(3)11-8-5-4-6-9(12(15)16)10(8)17-13-11/h4-7H,1-3H3,(H,15,16)
InChIKeyPCHXJKJZLZHHGK-UHFFFAOYSA-N
XLogP2.37
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl-(7-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid
CID 83841382
4-[methyl(propan-2-yl)amino]quinoline-3-carboxylic acid
CID 61339360
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
3-methyl-1-benzofuran-7-carboxylic acid
CID 15643781
ethyl 2-(3-methyl-1,2-benzoxazol-7-yl)-2-oxoacetate
CID 117337558
2-(dimethylamino)benzene-1,3-dicarboxylic acid
CID 22767033
1-propan-2-ylisoquinoline-5-carboxylic acid
CID 178019104
5-bromo-2-[methyl(propan-2-yl)amino]benzoic acid
CID 114895602
7-hydroxy-1,2-benzoxazole-3-carboxylic acid
CID 84656727
2-(dimethylcarbamoyl)-3-methyl-4-oxochromene-8-carboxylic acid
CID 22452556
hydroxy(trimethyl)silane;phthalic acid
CID 175037657
N'-methyl-N'-(7-methyl-1,2-benzoxazol-3-yl)ethane-1,2-diamine
CID 83832881

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(propan-2-yl)amino]-1,2-benzoxazole-7-carboxylic acid?
The IUPAC name of 3-[methyl(propan-2-yl)amino]-1,2-benzoxazole-7-carboxylic acid (CID 83841357) is 3-[methyl(propan-2-yl)amino]-1,2-benzoxazole-7-carboxylic acid.
What is the SMILES notation for 3-[methyl(propan-2-yl)amino]-1,2-benzoxazole-7-carboxylic acid?
The canonical SMILES for 3-[methyl(propan-2-yl)amino]-1,2-benzoxazole-7-carboxylic acid is CC(C)N(C)c1noc2c(C(=O)O)cccc12.
What is the InChIKey of 3-[methyl(propan-2-yl)amino]-1,2-benzoxazole-7-carboxylic acid?
The InChIKey is PCHXJKJZLZHHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-7(2)14(3)11-8-5-4-6-9(12(15)16)10(8)17-13-11/h4-7H,1-3H3,(H,15,16).
What are the key properties of 3-[methyl(propan-2-yl)amino]-1,2-benzoxazole-7-carboxylic acid?
3-[methyl(propan-2-yl)amino]-1,2-benzoxazole-7-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(propan-2-yl)amino]-1,2-benzoxazole-7-carboxylic acid is sourced from PubChem (CID 83841357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).