methyl 2-ethyl-1,3-benzoxazole-4-carboxylate

C11H11NO3 — CID 59625681

IUPACmethyl 2-ethyl-1,3-benzoxazole-4-carboxylate
SMILESCCc1nc2c(C(=O)OC)cccc2o1
InChIInChI=1S/C11H11NO3/c1-3-9-12-10-7(11(13)14-2)5-4-6-8(10)15-9/h4-6H,3H2,1-2H3
InChIKeyZEQVJQRCQLMPNV-UHFFFAOYSA-N
MW205.21 g/mol
LogP2.18
Rot. Bonds2

About methyl 2-ethyl-1,3-benzoxazole-4-carboxylate

methyl 2-ethyl-1,3-benzoxazole-4-carboxylate (PubChem CID 59625681) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is methyl 2-ethyl-1,3-benzoxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-1,3-benzoxazole-4-carboxylate
PubChem CID59625681
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Namemethyl 2-ethyl-1,3-benzoxazole-4-carboxylate
SMILESCCc1nc2c(C(=O)OC)cccc2o1
InChIInChI=1S/C11H11NO3/c1-3-9-12-10-7(11(13)14-2)5-4-6-8(10)15-9/h4-6H,3H2,1-2H3
InChIKeyZEQVJQRCQLMPNV-UHFFFAOYSA-N
XLogP2.18
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxylate
CID 68994690
methyl 2-methyl-1,3-benzoxazole-4-carboxylate
CID 14616762
2-bromo-1-(2-ethyl-1,3-benzoxazol-4-yl)ethanone
CID 131465085
ethyl 2-(chloromethyl)-1,3-benzoxazole-4-carboxylate
CID 131291047
(2-methyl-1,3-benzoxazol-4-yl)methanol;methyl 2-methyl-1,3-benzoxazole-4-carboxylate
CID 158641727
methyl 2-(2-butoxyphenyl)-1,3-benzoxazole-4-carboxylate
CID 122415167
methyl 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole-4-carboxylate
CID 66874717
(2-ethyl-1,3-benzoxazol-4-yl)thiourea
CID 169356447
methyl 2-[2-(2-aminophenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate
CID 122415158
methyl 2-(2-acetamidophenyl)-1,3-benzoxazole-4-carboxylate
CID 122374310
2-(hydroxymethyl)-1,3-benzoxazole-4-carboxylic acid
CID 81346660
methyl 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate
CID 66873866

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-1,3-benzoxazole-4-carboxylate?
The IUPAC name of methyl 2-ethyl-1,3-benzoxazole-4-carboxylate (CID 59625681) is methyl 2-ethyl-1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for methyl 2-ethyl-1,3-benzoxazole-4-carboxylate?
The canonical SMILES for methyl 2-ethyl-1,3-benzoxazole-4-carboxylate is CCc1nc2c(C(=O)OC)cccc2o1.
What is the InChIKey of methyl 2-ethyl-1,3-benzoxazole-4-carboxylate?
The InChIKey is ZEQVJQRCQLMPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-3-9-12-10-7(11(13)14-2)5-4-6-8(10)15-9/h4-6H,3H2,1-2H3.
What are the key properties of methyl 2-ethyl-1,3-benzoxazole-4-carboxylate?
methyl 2-ethyl-1,3-benzoxazole-4-carboxylate has a molecular weight of 205.21 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-1,3-benzoxazole-4-carboxylate is sourced from PubChem (CID 59625681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).