5-(4-bromobut-1-ynyl)-2-methyl-1,3-benzoxazole

C12H10BrNO — CID 170466299

IUPAC5-(4-bromobut-1-ynyl)-2-methyl-1,3-benzoxazole
SMILESCc1nc2cc(C#CCCBr)ccc2o1
InChIInChI=1S/C12H10BrNO/c1-9-14-11-8-10(4-2-3-7-13)5-6-12(11)15-9/h5-6,8H,3,7H2,1H3
InChIKeyNTMVTCZRURWHHQ-UHFFFAOYSA-N
MW264.12 g/mol
LogP3.27
Rot. Bonds1

About 5-(4-bromobut-1-ynyl)-2-methyl-1,3-benzoxazole

5-(4-bromobut-1-ynyl)-2-methyl-1,3-benzoxazole (PubChem CID 170466299) has the molecular formula C12H10BrNO and a molecular weight of 264.12 g/mol. Its IUPAC name is 5-(4-bromobut-1-ynyl)-2-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name5-(4-bromobut-1-ynyl)-2-methyl-1,3-benzoxazole
PubChem CID170466299
Molecular FormulaC12H10BrNO
Molecular Weight264.12 g/mol
Exact Mass262.99
IUPAC Name5-(4-bromobut-1-ynyl)-2-methyl-1,3-benzoxazole
SMILESCc1nc2cc(C#CCCBr)ccc2o1
InChIInChI=1S/C12H10BrNO/c1-9-14-11-8-10(4-2-3-7-13)5-6-12(11)15-9/h5-6,8H,3,7H2,1H3
InChIKeyNTMVTCZRURWHHQ-UHFFFAOYSA-N
XLogP3.27
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.12
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobut-1-ynyl)-2-methyl-1,3-benzoxazole?
The IUPAC name of 5-(4-bromobut-1-ynyl)-2-methyl-1,3-benzoxazole (CID 170466299) is 5-(4-bromobut-1-ynyl)-2-methyl-1,3-benzoxazole.
What is the SMILES notation for 5-(4-bromobut-1-ynyl)-2-methyl-1,3-benzoxazole?
The canonical SMILES for 5-(4-bromobut-1-ynyl)-2-methyl-1,3-benzoxazole is Cc1nc2cc(C#CCCBr)ccc2o1.
What is the InChIKey of 5-(4-bromobut-1-ynyl)-2-methyl-1,3-benzoxazole?
The InChIKey is NTMVTCZRURWHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO/c1-9-14-11-8-10(4-2-3-7-13)5-6-12(11)15-9/h5-6,8H,3,7H2,1H3.
What are the key properties of 5-(4-bromobut-1-ynyl)-2-methyl-1,3-benzoxazole?
5-(4-bromobut-1-ynyl)-2-methyl-1,3-benzoxazole has a molecular weight of 264.12 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobut-1-ynyl)-2-methyl-1,3-benzoxazole is sourced from PubChem (CID 170466299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).