methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate

C16H12BrNO3 — CID 23459189

IUPACmethyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(-c3ccc(CBr)cc3)nc2c1
InChIInChI=1S/C16H12BrNO3/c1-20-16(19)12-6-7-14-13(8-12)18-15(21-14)11-4-2-10(9-17)3-5-11/h2-8H,9H2,1H3
InChIKeyMRQZSUUZSXLXIK-UHFFFAOYSA-N
MW346.18 g/mol
LogP4.18
Rot. Bonds3

About methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate

methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate (PubChem CID 23459189) has the molecular formula C16H12BrNO3 and a molecular weight of 346.18 g/mol. Its IUPAC name is methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate
PubChem CID23459189
Molecular FormulaC16H12BrNO3
Molecular Weight346.18 g/mol
Exact Mass345.00
IUPAC Namemethyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(-c3ccc(CBr)cc3)nc2c1
InChIInChI=1S/C16H12BrNO3/c1-20-16(19)12-6-7-14-13(8-12)18-15(21-14)11-4-2-10(9-17)3-5-11/h2-8H,9H2,1H3
InChIKeyMRQZSUUZSXLXIK-UHFFFAOYSA-N
XLogP4.18
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate
CID 19917455
methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate
CID 91682443
methyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate
CID 91681322
methyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate
CID 142739912
2-[4-(bromomethyl)phenyl]-5-chloro-1,3-benzoxazole
CID 14074210
2-[4-(bromomethyl)phenyl]-5-phenyl-1,3-benzoxazole
CID 50850862
4-ethyl-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 29243131
methyl 4-([1,3]oxazolo[4,5-c]pyridin-2-yl)benzoate
CID 66864810
2-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetic acid
CID 82036585
methyl 2-(1,3,3-trimethyl-2-methylideneindol-5-yl)-1,3-benzoxazole-5-carboxylate
CID 21444082
methyl 2-methylperoxy-1,3-benzoxazole-5-carboxylate
CID 59027145
methyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate
CID 83949095

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate (CID 23459189) is methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate is COC(=O)c1ccc2oc(-c3ccc(CBr)cc3)nc2c1.
What is the InChIKey of methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate?
The InChIKey is MRQZSUUZSXLXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO3/c1-20-16(19)12-6-7-14-13(8-12)18-15(21-14)11-4-2-10(9-17)3-5-11/h2-8H,9H2,1H3.
What are the key properties of methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate?
methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate has a molecular weight of 346.18 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 23459189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).