2-(methylamino)-1,3-benzoxazole-5-carboxylic acid

C9H8N2O3 — CID 83829974

IUPAC2-(methylamino)-1,3-benzoxazole-5-carboxylic acid
SMILESCNc1nc2cc(C(=O)O)ccc2o1
InChIInChI=1S/C9H8N2O3/c1-10-9-11-6-4-5(8(12)13)2-3-7(6)14-9/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKeySERMMEJHTPXPKM-UHFFFAOYSA-N
MW192.17 g/mol
LogP1.57
Rot. Bonds2

About 2-(methylamino)-1,3-benzoxazole-5-carboxylic acid

2-(methylamino)-1,3-benzoxazole-5-carboxylic acid (PubChem CID 83829974) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 2-(methylamino)-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(methylamino)-1,3-benzoxazole-5-carboxylic acid
PubChem CID83829974
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name2-(methylamino)-1,3-benzoxazole-5-carboxylic acid
SMILESCNc1nc2cc(C(=O)O)ccc2o1
InChIInChI=1S/C9H8N2O3/c1-10-9-11-6-4-5(8(12)13)2-3-7(6)14-9/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKeySERMMEJHTPXPKM-UHFFFAOYSA-N
XLogP1.57
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-hydroxyethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358691
methyl 2-(tert-butylamino)-1,3-benzoxazole-5-carboxylate
CID 71657876
2-[(3-chlorophenyl)methylamino]-1,3-benzoxazole-5-carboxylic acid
CID 69417924
2-(2,2,3,3-tetramethylcyclopropyl)-1,3-benzoxazole-5-carboxylic acid
CID 81357946
2-(methylsulfanylmethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358364
2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81357728
2-(2-methylsulfanylethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81357729
2-(2-methylcyclopropyl)-1,3-benzoxazole-5-carboxylic acid
CID 81357730
2-butyl-1,3-benzoxazole-5-carboxylic acid
CID 2763366
2-[(E)-hydroxyiminomethyl]-1,3-benzoxazole-5-carboxylic acid
CID 136948222
2-(4-hydroxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 136693571
2-[(2,4-difluorophenyl)methyl]-1,3-benzoxazole-5-carboxylic acid
CID 81340602

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-(methylamino)-1,3-benzoxazole-5-carboxylic acid (CID 83829974) is 2-(methylamino)-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-(methylamino)-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-(methylamino)-1,3-benzoxazole-5-carboxylic acid is CNc1nc2cc(C(=O)O)ccc2o1.
What is the InChIKey of 2-(methylamino)-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is SERMMEJHTPXPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c1-10-9-11-6-4-5(8(12)13)2-3-7(6)14-9/h2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-(methylamino)-1,3-benzoxazole-5-carboxylic acid?
2-(methylamino)-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 192.17 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 83829974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).