ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate

C12H14BrNO3 — CID 118599776

IUPACethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate
SMILESCCOC(=O)CC1COc2cc(Br)ccc2N1
InChIInChI=1S/C12H14BrNO3/c1-2-16-12(15)6-9-7-17-11-5-8(13)3-4-10(11)14-9/h3-5,9,14H,2,6-7H2,1H3
InChIKeyIESJFXUEPVHSBN-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.58
Rot. Bonds3

About ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate

ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate (PubChem CID 118599776) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate
PubChem CID118599776
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Nameethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate
SMILESCCOC(=O)CC1COc2cc(Br)ccc2N1
InChIInChI=1S/C12H14BrNO3/c1-2-16-12(15)6-9-7-17-11-5-8(13)3-4-10(11)14-9/h3-5,9,14H,2,6-7H2,1H3
InChIKeyIESJFXUEPVHSBN-UHFFFAOYSA-N
XLogP2.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate?
The IUPAC name of ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate (CID 118599776) is ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate.
What is the SMILES notation for ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate?
The canonical SMILES for ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate is CCOC(=O)CC1COc2cc(Br)ccc2N1.
What is the InChIKey of ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate?
The InChIKey is IESJFXUEPVHSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-2-16-12(15)6-9-7-17-11-5-8(13)3-4-10(11)14-9/h3-5,9,14H,2,6-7H2,1H3.
What are the key properties of ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate?
ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate has a molecular weight of 300.15 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate is sourced from PubChem (CID 118599776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).