methyl 6-(chloromethyl)-1,3-benzoxazole-2-carboxylate

C10H8ClNO3 — CID 131408305

IUPACmethyl 6-(chloromethyl)-1,3-benzoxazole-2-carboxylate
SMILESCOC(=O)c1nc2ccc(CCl)cc2o1
InChIInChI=1S/C10H8ClNO3/c1-14-10(13)9-12-7-3-2-6(5-11)4-8(7)15-9/h2-4H,5H2,1H3
InChIKeyMSILMAZYDZSJBX-UHFFFAOYSA-N
MW225.63 g/mol
LogP2.35
Rot. Bonds2

About methyl 6-(chloromethyl)-1,3-benzoxazole-2-carboxylate

methyl 6-(chloromethyl)-1,3-benzoxazole-2-carboxylate (PubChem CID 131408305) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is methyl 6-(chloromethyl)-1,3-benzoxazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(chloromethyl)-1,3-benzoxazole-2-carboxylate
PubChem CID131408305
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Namemethyl 6-(chloromethyl)-1,3-benzoxazole-2-carboxylate
SMILESCOC(=O)c1nc2ccc(CCl)cc2o1
InChIInChI=1S/C10H8ClNO3/c1-14-10(13)9-12-7-3-2-6(5-11)4-8(7)15-9/h2-4H,5H2,1H3
InChIKeyMSILMAZYDZSJBX-UHFFFAOYSA-N
XLogP2.35
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(chloromethyl)-1,3-benzoxazole-2-carbonyl chloride
CID 130792984
2-bromo-1-(6-ethyl-1,3-benzoxazol-2-yl)ethanone
CID 131325415
5-(chloromethyl)-1,3-benzoxazole-2-carboxylic acid
CID 130786897
benzyl 6-iodo-1,3-benzoxazole-2-carboxylate
CID 167110104
methyl 2-[[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]amino]benzoate
CID 110772027
methyl 2-(2-sulfamoyl-1,3-benzoxazol-6-yl)acetate
CID 165353850
5-(2-methoxy-2-oxoethyl)-1,3-benzoxazole-2-carboxylic acid
CID 77231209
methyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate;hydrochloride
CID 118088806
methyl benzo[e][1,3]benzoxazole-2-carboxylate
CID 83387453
methyl 5-(1,2,2-tricyanoethenylamino)-1,3-benzoxazole-2-carboxylate
CID 168608931
bis(6-hydroxy-1,3-benzoxazol-2-yl)methanone
CID 174634170
methyl 2-methylsulfanyl-1,3-benzoxazole-6-carboxylate
CID 59603330

Frequently Asked Questions

What is the IUPAC name of methyl 6-(chloromethyl)-1,3-benzoxazole-2-carboxylate?
The IUPAC name of methyl 6-(chloromethyl)-1,3-benzoxazole-2-carboxylate (CID 131408305) is methyl 6-(chloromethyl)-1,3-benzoxazole-2-carboxylate.
What is the SMILES notation for methyl 6-(chloromethyl)-1,3-benzoxazole-2-carboxylate?
The canonical SMILES for methyl 6-(chloromethyl)-1,3-benzoxazole-2-carboxylate is COC(=O)c1nc2ccc(CCl)cc2o1.
What is the InChIKey of methyl 6-(chloromethyl)-1,3-benzoxazole-2-carboxylate?
The InChIKey is MSILMAZYDZSJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3/c1-14-10(13)9-12-7-3-2-6(5-11)4-8(7)15-9/h2-4H,5H2,1H3.
What are the key properties of methyl 6-(chloromethyl)-1,3-benzoxazole-2-carboxylate?
methyl 6-(chloromethyl)-1,3-benzoxazole-2-carboxylate has a molecular weight of 225.63 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(chloromethyl)-1,3-benzoxazole-2-carboxylate is sourced from PubChem (CID 131408305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).