2-(chloromethyl)-1,3-benzoxazole-4-carboxylic acid

C9H6ClNO3 — CID 118808925

IUPAC2-(chloromethyl)-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(O)c1cccc2oc(CCl)nc12
InChIInChI=1S/C9H6ClNO3/c10-4-7-11-8-5(9(12)13)2-1-3-6(8)14-7/h1-3H,4H2,(H,12,13)
InChIKeyZRFGRAHDZTXEHX-UHFFFAOYSA-N
MW211.60 g/mol
LogP2.26
Rot. Bonds2

About 2-(chloromethyl)-1,3-benzoxazole-4-carboxylic acid

2-(chloromethyl)-1,3-benzoxazole-4-carboxylic acid (PubChem CID 118808925) has the molecular formula C9H6ClNO3 and a molecular weight of 211.60 g/mol. Its IUPAC name is 2-(chloromethyl)-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(chloromethyl)-1,3-benzoxazole-4-carboxylic acid
PubChem CID118808925
Molecular FormulaC9H6ClNO3
Molecular Weight211.60 g/mol
Exact Mass211.00
IUPAC Name2-(chloromethyl)-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(O)c1cccc2oc(CCl)nc12
InChIInChI=1S/C9H6ClNO3/c10-4-7-11-8-5(9(12)13)2-1-3-6(8)14-7/h1-3H,4H2,(H,12,13)
InChIKeyZRFGRAHDZTXEHX-UHFFFAOYSA-N
XLogP2.26
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.60
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-1,3-benzoxazole-4-carboxylic acid
CID 81346660
2-(bromomethyl)-1,3-benzoxazole-4-carboxylic acid
CID 131032201
2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-4-carboxylic acid
CID 81345979
ethyl 2-(chloromethyl)-1,3-benzoxazole-4-carboxylate
CID 131291047
2-[2-(4-chlorophenyl)ethyl]-1,3-benzoxazole-4-carboxylic acid
CID 58125356
2-(3-phenylpropyl)-1,3-benzoxazole-4-carboxylic acid
CID 81339820
2-(cycloheptylmethyl)-1,3-benzoxazole-4-carboxylic acid
CID 114459427
2-(2-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 135957253
2-(2,6-difluorophenyl)-1,3-benzoxazole-4-carboxylic acid
CID 10869520
2-[(1S)-1-hydroxyethyl]-1,3-benzoxazole-4-carboxylic acid
CID 81357922
2-[4-[2-[4-(4-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole-4-carboxylic acid
CID 162354685
2-butan-2-yl-1,3-benzoxazole-4-carboxylic acid
CID 81358885

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 2-(chloromethyl)-1,3-benzoxazole-4-carboxylic acid (CID 118808925) is 2-(chloromethyl)-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2-(chloromethyl)-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2-(chloromethyl)-1,3-benzoxazole-4-carboxylic acid is O=C(O)c1cccc2oc(CCl)nc12.
What is the InChIKey of 2-(chloromethyl)-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is ZRFGRAHDZTXEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO3/c10-4-7-11-8-5(9(12)13)2-1-3-6(8)14-7/h1-3H,4H2,(H,12,13).
What are the key properties of 2-(chloromethyl)-1,3-benzoxazole-4-carboxylic acid?
2-(chloromethyl)-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 211.60 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 118808925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).