5-(hydroxymethyl)-1,3-benzoxazole-2-carbonyl chloride

C9H6ClNO3 — CID 131030463

IUPAC5-(hydroxymethyl)-1,3-benzoxazole-2-carbonyl chloride
SMILESO=C(Cl)c1nc2cc(CO)ccc2o1
InChIInChI=1S/C9H6ClNO3/c10-8(13)9-11-6-3-5(4-12)1-2-7(6)14-9/h1-3,12H,4H2
InChIKeyAWSGOAWFEXPNRU-UHFFFAOYSA-N
MW211.60 g/mol
LogP1.70
Rot. Bonds2

About 5-(hydroxymethyl)-1,3-benzoxazole-2-carbonyl chloride

5-(hydroxymethyl)-1,3-benzoxazole-2-carbonyl chloride (PubChem CID 131030463) has the molecular formula C9H6ClNO3 and a molecular weight of 211.60 g/mol. Its IUPAC name is 5-(hydroxymethyl)-1,3-benzoxazole-2-carbonyl chloride.

Molecular Properties

Compound Name5-(hydroxymethyl)-1,3-benzoxazole-2-carbonyl chloride
PubChem CID131030463
Molecular FormulaC9H6ClNO3
Molecular Weight211.60 g/mol
Exact Mass211.00
IUPAC Name5-(hydroxymethyl)-1,3-benzoxazole-2-carbonyl chloride
SMILESO=C(Cl)c1nc2cc(CO)ccc2o1
InChIInChI=1S/C9H6ClNO3/c10-8(13)9-11-6-3-5(4-12)1-2-7(6)14-9/h1-3,12H,4H2
InChIKeyAWSGOAWFEXPNRU-UHFFFAOYSA-N
XLogP1.70
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.60
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-1,3-benzoxazole-2-carbonyl chloride?
The IUPAC name of 5-(hydroxymethyl)-1,3-benzoxazole-2-carbonyl chloride (CID 131030463) is 5-(hydroxymethyl)-1,3-benzoxazole-2-carbonyl chloride.
What is the SMILES notation for 5-(hydroxymethyl)-1,3-benzoxazole-2-carbonyl chloride?
The canonical SMILES for 5-(hydroxymethyl)-1,3-benzoxazole-2-carbonyl chloride is O=C(Cl)c1nc2cc(CO)ccc2o1.
What is the InChIKey of 5-(hydroxymethyl)-1,3-benzoxazole-2-carbonyl chloride?
The InChIKey is AWSGOAWFEXPNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO3/c10-8(13)9-11-6-3-5(4-12)1-2-7(6)14-9/h1-3,12H,4H2.
What are the key properties of 5-(hydroxymethyl)-1,3-benzoxazole-2-carbonyl chloride?
5-(hydroxymethyl)-1,3-benzoxazole-2-carbonyl chloride has a molecular weight of 211.60 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-1,3-benzoxazole-2-carbonyl chloride is sourced from PubChem (CID 131030463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).