6-(chloromethyl)-1,3-benzoxazole-2-carbonyl chloride

C9H5Cl2NO2 — CID 130792984

IUPAC6-(chloromethyl)-1,3-benzoxazole-2-carbonyl chloride
SMILESO=C(Cl)c1nc2ccc(CCl)cc2o1
InChIInChI=1S/C9H5Cl2NO2/c10-4-5-1-2-6-7(3-5)14-9(12-6)8(11)13/h1-3H,4H2
InChIKeyXVZNOJCSLLQZFX-UHFFFAOYSA-N
MW230.05 g/mol
LogP2.95
Rot. Bonds2

About 6-(chloromethyl)-1,3-benzoxazole-2-carbonyl chloride

6-(chloromethyl)-1,3-benzoxazole-2-carbonyl chloride (PubChem CID 130792984) has the molecular formula C9H5Cl2NO2 and a molecular weight of 230.05 g/mol. Its IUPAC name is 6-(chloromethyl)-1,3-benzoxazole-2-carbonyl chloride.

Molecular Properties

Compound Name6-(chloromethyl)-1,3-benzoxazole-2-carbonyl chloride
PubChem CID130792984
Molecular FormulaC9H5Cl2NO2
Molecular Weight230.05 g/mol
Exact Mass228.97
IUPAC Name6-(chloromethyl)-1,3-benzoxazole-2-carbonyl chloride
SMILESO=C(Cl)c1nc2ccc(CCl)cc2o1
InChIInChI=1S/C9H5Cl2NO2/c10-4-5-1-2-6-7(3-5)14-9(12-6)8(11)13/h1-3H,4H2
InChIKeyXVZNOJCSLLQZFX-UHFFFAOYSA-N
XLogP2.95
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.05
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(chloromethyl)-1,3-benzoxazole-2-carboxylate
CID 131408305
5-(hydroxymethyl)-1,3-benzoxazole-2-carbonyl chloride
CID 131030463
5-(chloromethyl)-1,3-benzoxazole-2-carboxylic acid
CID 130786897
2-bromo-1-(6-ethyl-1,3-benzoxazol-2-yl)ethanone
CID 131325415
5-hydroxy-1,3-benzoxazole-2-carbonyl chloride
CID 131010337
bis(6-hydroxy-1,3-benzoxazol-2-yl)methanone
CID 174634170
1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]-2-chloroethanone
CID 131555614
2,7-bis(chloromethyl)acridine
CID 132525566
benzyl 6-iodo-1,3-benzoxazole-2-carboxylate
CID 167110104
6-chloro-2-(chloromethyl)-1,3-benzoxazole
CID 16767389
2-acetyl-1,3-benzoxazole-6-sulfonyl chloride
CID 131464668
(2-propyl-1,3-benzoxazol-6-yl)methanol
CID 82357761

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-1,3-benzoxazole-2-carbonyl chloride?
The IUPAC name of 6-(chloromethyl)-1,3-benzoxazole-2-carbonyl chloride (CID 130792984) is 6-(chloromethyl)-1,3-benzoxazole-2-carbonyl chloride.
What is the SMILES notation for 6-(chloromethyl)-1,3-benzoxazole-2-carbonyl chloride?
The canonical SMILES for 6-(chloromethyl)-1,3-benzoxazole-2-carbonyl chloride is O=C(Cl)c1nc2ccc(CCl)cc2o1.
What is the InChIKey of 6-(chloromethyl)-1,3-benzoxazole-2-carbonyl chloride?
The InChIKey is XVZNOJCSLLQZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2NO2/c10-4-5-1-2-6-7(3-5)14-9(12-6)8(11)13/h1-3H,4H2.
What are the key properties of 6-(chloromethyl)-1,3-benzoxazole-2-carbonyl chloride?
6-(chloromethyl)-1,3-benzoxazole-2-carbonyl chloride has a molecular weight of 230.05 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-1,3-benzoxazole-2-carbonyl chloride is sourced from PubChem (CID 130792984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).