ethyl 7-chloro-2,1-benzoxazole-3-carboxylate

C10H8ClNO3 — CID 169494989

IUPACethyl 7-chloro-2,1-benzoxazole-3-carboxylate
SMILESCCOC(=O)c1onc2c(Cl)cccc12
InChIInChI=1S/C10H8ClNO3/c1-2-14-10(13)9-6-4-3-5-7(11)8(6)12-15-9/h3-5H,2H2,1H3
InChIKeyZKNSCWYHNXPWFY-UHFFFAOYSA-N
MW225.63 g/mol
LogP2.66
Rot. Bonds2

About ethyl 7-chloro-2,1-benzoxazole-3-carboxylate

ethyl 7-chloro-2,1-benzoxazole-3-carboxylate (PubChem CID 169494989) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is ethyl 7-chloro-2,1-benzoxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-2,1-benzoxazole-3-carboxylate
PubChem CID169494989
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Nameethyl 7-chloro-2,1-benzoxazole-3-carboxylate
SMILESCCOC(=O)c1onc2c(Cl)cccc12
InChIInChI=1S/C10H8ClNO3/c1-2-14-10(13)9-6-4-3-5-7(11)8(6)12-15-9/h3-5H,2H2,1H3
InChIKeyZKNSCWYHNXPWFY-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4,8-dichloroquinoline-3-carboxylate
CID 728974
ethyl 4-bromo-8-chloroquinoline-3-carboxylate
CID 17040074
2-(7-chloro-2,1-benzoxazol-3-yl)acetic acid
CID 105465494
ethyl 5-(2,3-dichlorophenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379232
ethyl 3-(2-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 55191222
ethyl 3-methyl-4-phenyl-1,2-oxazole-5-carboxylate
CID 14957307
ethyl 4-anilino-8-chloroquinoline-3-carboxylate
CID 728783
ethyl 2-[2-(2-chlorophenyl)-2-oxoacetyl]benzoate
CID 102105830
ethyl 5-(2-chlorophenyl)-3-methyl-1,2-oxazole-4-carboxylate
CID 141465693
ethyl 8-chloro-4-(4-methylanilino)quinoline-3-carboxylate
CID 709130
ethyl 8-chloro-4-(2-ethyl-6-methylanilino)quinoline-3-carboxylate
CID 23733695
ethyl 6-chloro-1,2-benzoxazole-3-carboxylate
CID 10823088

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-2,1-benzoxazole-3-carboxylate?
The IUPAC name of ethyl 7-chloro-2,1-benzoxazole-3-carboxylate (CID 169494989) is ethyl 7-chloro-2,1-benzoxazole-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-2,1-benzoxazole-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-2,1-benzoxazole-3-carboxylate is CCOC(=O)c1onc2c(Cl)cccc12.
What is the InChIKey of ethyl 7-chloro-2,1-benzoxazole-3-carboxylate?
The InChIKey is ZKNSCWYHNXPWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3/c1-2-14-10(13)9-6-4-3-5-7(11)8(6)12-15-9/h3-5H,2H2,1H3.
What are the key properties of ethyl 7-chloro-2,1-benzoxazole-3-carboxylate?
ethyl 7-chloro-2,1-benzoxazole-3-carboxylate has a molecular weight of 225.63 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-2,1-benzoxazole-3-carboxylate is sourced from PubChem (CID 169494989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).