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

C9H6ClNO3 — CID 130786897

IUPAC5-(chloromethyl)-1,3-benzoxazole-2-carboxylic acid
SMILESO=C(O)c1nc2cc(CCl)ccc2o1
InChIInChI=1S/C9H6ClNO3/c10-4-5-1-2-7-6(3-5)11-8(14-7)9(12)13/h1-3H,4H2,(H,12,13)
InChIKeyJPPKMPYOIBDOTF-UHFFFAOYSA-N
MW211.60 g/mol
LogP2.26
Rot. Bonds2

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

5-(chloromethyl)-1,3-benzoxazole-2-carboxylic acid (PubChem CID 130786897) has the molecular formula C9H6ClNO3 and a molecular weight of 211.60 g/mol. Its IUPAC name is 5-(chloromethyl)-1,3-benzoxazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(chloromethyl)-1,3-benzoxazole-2-carboxylic acid
PubChem CID130786897
Molecular FormulaC9H6ClNO3
Molecular Weight211.60 g/mol
Exact Mass211.00
IUPAC Name5-(chloromethyl)-1,3-benzoxazole-2-carboxylic acid
SMILESO=C(O)c1nc2cc(CCl)ccc2o1
InChIInChI=1S/C9H6ClNO3/c10-4-5-1-2-7-6(3-5)11-8(14-7)9(12)13/h1-3H,4H2,(H,12,13)
InChIKeyJPPKMPYOIBDOTF-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

5-(2-methoxy-2-oxoethyl)-1,3-benzoxazole-2-carboxylic acid
CID 77231209
5-(hydroxymethyl)-1,3-benzoxazole-2-carbonyl chloride
CID 131030463
6-(chloromethyl)-1,3-benzoxazole-2-carbonyl chloride
CID 130792984
1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]-2-chloroethanone
CID 131555614
2-bromo-1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]ethanone
CID 131306787
methyl 6-(chloromethyl)-1,3-benzoxazole-2-carboxylate
CID 131408305
5-(chloromethyl)-2-(difluoromethyl)-1,3-benzoxazole
CID 130863160
5-(chloromethyl)-1,3-benzoxazole-2-carbonitrile
CID 131057727
5-(chloromethyl)-2-ethoxy-1,3-benzoxazole
CID 130895736
1-(5-bromo-1,3-benzoxazol-2-yl)-2-chloroethanone
CID 131056023
5-hydroxy-1,3-benzoxazole-2-carbonyl chloride
CID 131010337
2-(2-methyl-1,3-benzoxazol-5-yl)acetic acid
CID 1478196

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1,3-benzoxazole-2-carboxylic acid?
The IUPAC name of 5-(chloromethyl)-1,3-benzoxazole-2-carboxylic acid (CID 130786897) is 5-(chloromethyl)-1,3-benzoxazole-2-carboxylic acid.
What is the SMILES notation for 5-(chloromethyl)-1,3-benzoxazole-2-carboxylic acid?
The canonical SMILES for 5-(chloromethyl)-1,3-benzoxazole-2-carboxylic acid is O=C(O)c1nc2cc(CCl)ccc2o1.
What is the InChIKey of 5-(chloromethyl)-1,3-benzoxazole-2-carboxylic acid?
The InChIKey is JPPKMPYOIBDOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO3/c10-4-5-1-2-7-6(3-5)11-8(14-7)9(12)13/h1-3H,4H2,(H,12,13).
What are the key properties of 5-(chloromethyl)-1,3-benzoxazole-2-carboxylic acid?
5-(chloromethyl)-1,3-benzoxazole-2-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 5-(chloromethyl)-1,3-benzoxazole-2-carboxylic acid is sourced from PubChem (CID 130786897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).