ethyl 2-bromo-1,3-benzoxazole-5-carboxylate

C10H8BrNO3 — CID 131612632

IUPACethyl 2-bromo-1,3-benzoxazole-5-carboxylate
SMILESCCOC(=O)c1ccc2oc(Br)nc2c1
InChIInChI=1S/C10H8BrNO3/c1-2-14-9(13)6-3-4-8-7(5-6)12-10(11)15-8/h3-5H,2H2,1H3
InChIKeyIWZCGCWETPZRSQ-UHFFFAOYSA-N
MW270.08 g/mol
LogP2.77
Rot. Bonds2

About ethyl 2-bromo-1,3-benzoxazole-5-carboxylate

ethyl 2-bromo-1,3-benzoxazole-5-carboxylate (PubChem CID 131612632) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is ethyl 2-bromo-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-1,3-benzoxazole-5-carboxylate
PubChem CID131612632
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Nameethyl 2-bromo-1,3-benzoxazole-5-carboxylate
SMILESCCOC(=O)c1ccc2oc(Br)nc2c1
InChIInChI=1S/C10H8BrNO3/c1-2-14-9(13)6-3-4-8-7(5-6)12-10(11)15-8/h3-5H,2H2,1H3
InChIKeyIWZCGCWETPZRSQ-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 2-ethyl-1,3-benzoxazole-5-carboxylate
CID 1214797
2-bromo-1-(2-bromo-1,3-benzoxazol-5-yl)ethanone
CID 131125591
ethyl 2-(2-piperidin-4-ylethyl)-1,3-benzoxazole-5-carboxylate
CID 54120401
methyl 2-(1-ethoxy-1-oxopropan-2-yl)-1,3-benzoxazole-5-carboxylate
CID 129243235
ethyl 4-[(2-methyl-1,3-benzoxazole-5-carbonyl)amino]benzoate
CID 110388051
ethyl 5-amino-1,3-benzoxazole-2-carboxylate
CID 118999769
ethyl 2-(2-methoxyanilino)-1,3-benzoxazole-5-carboxylate
CID 166475762
3-hydroxypropyl 2-methyl-1,3-benzoxazole-5-carboxylate
CID 116863070
ethyl 1,2-dihydroxycyclobuta[b]quinoxaline-5-carboxylate
CID 135479169
ethyl 2-chloroquinoline-7-carboxylate
CID 72942632
methyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate
CID 19917455
ethyl 9-bromo-6-hydroxy-7-methylphenazine-2-carboxylate
CID 161070409

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-1,3-benzoxazole-5-carboxylate?
The IUPAC name of ethyl 2-bromo-1,3-benzoxazole-5-carboxylate (CID 131612632) is ethyl 2-bromo-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-bromo-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for ethyl 2-bromo-1,3-benzoxazole-5-carboxylate is CCOC(=O)c1ccc2oc(Br)nc2c1.
What is the InChIKey of ethyl 2-bromo-1,3-benzoxazole-5-carboxylate?
The InChIKey is IWZCGCWETPZRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c1-2-14-9(13)6-3-4-8-7(5-6)12-10(11)15-8/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-bromo-1,3-benzoxazole-5-carboxylate?
ethyl 2-bromo-1,3-benzoxazole-5-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 2-bromo-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 131612632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).