methyl 4-chloro-7-ethoxy-2-oxo-3H-1,3-benzoxazole-6-carboxylate

C11H10ClNO5 — CID 10612192

IUPACmethyl 4-chloro-7-ethoxy-2-oxo-3H-1,3-benzoxazole-6-carboxylate
SMILESCCOc1c(C(=O)OC)cc(Cl)c2[nH]c(=O)oc12
InChIInChI=1S/C11H10ClNO5/c1-3-17-8-5(10(14)16-2)4-6(12)7-9(8)18-11(15)13-7/h4H,3H2,1-2H3,(H,13,15)
InChIKeyFJDSCDHCZPRDPW-UHFFFAOYSA-N
MW271.66 g/mol
LogP1.96
Rot. Bonds3

About methyl 4-chloro-7-ethoxy-2-oxo-3H-1,3-benzoxazole-6-carboxylate

methyl 4-chloro-7-ethoxy-2-oxo-3H-1,3-benzoxazole-6-carboxylate (PubChem CID 10612192) has the molecular formula C11H10ClNO5 and a molecular weight of 271.66 g/mol. Its IUPAC name is methyl 4-chloro-7-ethoxy-2-oxo-3H-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-7-ethoxy-2-oxo-3H-1,3-benzoxazole-6-carboxylate
PubChem CID10612192
Molecular FormulaC11H10ClNO5
Molecular Weight271.66 g/mol
Exact Mass271.02
IUPAC Namemethyl 4-chloro-7-ethoxy-2-oxo-3H-1,3-benzoxazole-6-carboxylate
SMILESCCOc1c(C(=O)OC)cc(Cl)c2[nH]c(=O)oc12
InChIInChI=1S/C11H10ClNO5/c1-3-17-8-5(10(14)16-2)4-6(12)7-9(8)18-11(15)13-7/h4H,3H2,1-2H3,(H,13,15)
InChIKeyFJDSCDHCZPRDPW-UHFFFAOYSA-N
XLogP1.96
TPSA81.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.66
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 7-chloro-4-ethoxy-2H-benzotriazole-5-carboxylate
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methyl 2-ethoxy-3,5-dihydroxybenzoate
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propan-2-yl 5-chloro-2,3,4-triethoxybenzoate
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methyl 1-acetyl-7-chloro-4-ethoxy-2,3-dihydroindole-5-carboxylate
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methyl 2-bromo-5-chloro-4-[(4-ethoxyphenyl)methyl]benzoate
CID 89453336
methyl 3-bromo-5-(bromomethyl)-2-ethoxybenzoate
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methyl 2,5-dichloro-1H-pyrrole-3-carboxylate
CID 86688706
methyl 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 83953268
methyl 5-chloro-2,4-bis(methoxymethoxy)benzoate
CID 57440512
methyl 5-amino-3-chloro-2-(2-ethoxyethoxy)benzoate
CID 107197296

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-7-ethoxy-2-oxo-3H-1,3-benzoxazole-6-carboxylate?
The IUPAC name of methyl 4-chloro-7-ethoxy-2-oxo-3H-1,3-benzoxazole-6-carboxylate (CID 10612192) is methyl 4-chloro-7-ethoxy-2-oxo-3H-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for methyl 4-chloro-7-ethoxy-2-oxo-3H-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for methyl 4-chloro-7-ethoxy-2-oxo-3H-1,3-benzoxazole-6-carboxylate is CCOc1c(C(=O)OC)cc(Cl)c2[nH]c(=O)oc12.
What is the InChIKey of methyl 4-chloro-7-ethoxy-2-oxo-3H-1,3-benzoxazole-6-carboxylate?
The InChIKey is FJDSCDHCZPRDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO5/c1-3-17-8-5(10(14)16-2)4-6(12)7-9(8)18-11(15)13-7/h4H,3H2,1-2H3,(H,13,15).
What are the key properties of methyl 4-chloro-7-ethoxy-2-oxo-3H-1,3-benzoxazole-6-carboxylate?
methyl 4-chloro-7-ethoxy-2-oxo-3H-1,3-benzoxazole-6-carboxylate has a molecular weight of 271.66 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-7-ethoxy-2-oxo-3H-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 10612192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).