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

C10H8BrNO3 — CID 130133419

IUPACethyl 7-bromo-1,3-benzoxazole-2-carboxylate
SMILESCCOC(=O)c1nc2cccc(Br)c2o1
InChIInChI=1S/C10H8BrNO3/c1-2-14-10(13)9-12-7-5-3-4-6(11)8(7)15-9/h3-5H,2H2,1H3
InChIKeyRXBVGCCHUMXYIH-UHFFFAOYSA-N
MW270.08 g/mol
LogP2.77
Rot. Bonds2

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

ethyl 7-bromo-1,3-benzoxazole-2-carboxylate (PubChem CID 130133419) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is ethyl 7-bromo-1,3-benzoxazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-1,3-benzoxazole-2-carboxylate
PubChem CID130133419
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Nameethyl 7-bromo-1,3-benzoxazole-2-carboxylate
SMILESCCOC(=O)c1nc2cccc(Br)c2o1
InChIInChI=1S/C10H8BrNO3/c1-2-14-10(13)9-12-7-5-3-4-6(11)8(7)15-9/h3-5H,2H2,1H3
InChIKeyRXBVGCCHUMXYIH-UHFFFAOYSA-N
XLogP2.77
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 7-nitro-1,3-benzoxazole-2-carboxylate
CID 19994719
ethyl 8-bromo-2-oxochromene-3-carboxylate
CID 118281896
methyl 7-sulfanyl-1,3-benzoxazole-2-carboxylate
CID 130950941
ethyl 5-amino-1,3-benzoxazole-2-carboxylate
CID 118999769
ethyl [1,3]oxazolo[5,4-c]pyridine-2-carboxylate
CID 177213860
ethyl 5-bromo-3-ethylquinoline-2-carboxylate
CID 176885613
1-bromonaphthalene;ethyl acetate
CID 174701455
ethyl 4-[(3-bromophenyl)methyl]-5-methyl-1,3-oxazole-2-carboxylate
CID 86711486
2-(7-bromo-1,3-benzoxazol-2-yl)propanoic acid
CID 83866963
2-(7-ethoxycarbonyl-1,3-benzoxazol-2-yl)-2-hydroxyacetic acid
CID 118814574
diethyl phenazine-1,6-dicarboxylate
CID 71514835
ethyl 6-bromopyridine-2-carboxylate
CID 2758810

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-1,3-benzoxazole-2-carboxylate?
The IUPAC name of ethyl 7-bromo-1,3-benzoxazole-2-carboxylate (CID 130133419) is ethyl 7-bromo-1,3-benzoxazole-2-carboxylate.
What is the SMILES notation for ethyl 7-bromo-1,3-benzoxazole-2-carboxylate?
The canonical SMILES for ethyl 7-bromo-1,3-benzoxazole-2-carboxylate is CCOC(=O)c1nc2cccc(Br)c2o1.
What is the InChIKey of ethyl 7-bromo-1,3-benzoxazole-2-carboxylate?
The InChIKey is RXBVGCCHUMXYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c1-2-14-10(13)9-12-7-5-3-4-6(11)8(7)15-9/h3-5H,2H2,1H3.
What are the key properties of ethyl 7-bromo-1,3-benzoxazole-2-carboxylate?
ethyl 7-bromo-1,3-benzoxazole-2-carboxylate has a molecular weight of 270.08 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-1,3-benzoxazole-2-carboxylate is sourced from PubChem (CID 130133419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).