7-bromo-4-prop-2-ynyl-1,4-benzoxazin-3-one

C11H8BrNO2 — CID 14305119

IUPAC7-bromo-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(Br)ccc21
InChIInChI=1S/C11H8BrNO2/c1-2-5-13-9-4-3-8(12)6-10(9)15-7-11(13)14/h1,3-4,6H,5,7H2
InChIKeySERCYVBXWNQRRN-UHFFFAOYSA-N
MW266.09 g/mol
LogP1.81
Rot. Bonds1

About 7-bromo-4-prop-2-ynyl-1,4-benzoxazin-3-one

7-bromo-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 14305119) has the molecular formula C11H8BrNO2 and a molecular weight of 266.09 g/mol. Its IUPAC name is 7-bromo-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-bromo-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID14305119
Molecular FormulaC11H8BrNO2
Molecular Weight266.09 g/mol
Exact Mass264.97
IUPAC Name7-bromo-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(Br)ccc21
InChIInChI=1S/C11H8BrNO2/c1-2-5-13-9-4-3-8(12)6-10(9)15-7-11(13)14/h1,3-4,6H,5,7H2
InChIKeySERCYVBXWNQRRN-UHFFFAOYSA-N
XLogP1.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.09
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-bromo-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 14305119) is 7-bromo-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-bromo-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-bromo-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)COc2cc(Br)ccc21.
What is the InChIKey of 7-bromo-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is SERCYVBXWNQRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO2/c1-2-5-13-9-4-3-8(12)6-10(9)15-7-11(13)14/h1,3-4,6H,5,7H2.
What are the key properties of 7-bromo-4-prop-2-ynyl-1,4-benzoxazin-3-one?
7-bromo-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 266.09 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 14305119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).