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

C12H15BrClNO3 — CID 170917114

IUPACethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate;hydrochloride
SMILESCCOC(=O)CC1COc2cc(Br)ccc2N1.Cl
InChIInChI=1S/C12H14BrNO3.ClH/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;1H
InChIKeyRWMKFAATTDBLFY-UHFFFAOYSA-N
MW336.61 g/mol
LogP3.00
Rot. Bonds3

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

ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate;hydrochloride (PubChem CID 170917114) has the molecular formula C12H15BrClNO3 and a molecular weight of 336.61 g/mol. Its IUPAC name is ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate;hydrochloride
PubChem CID170917114
Molecular FormulaC12H15BrClNO3
Molecular Weight336.61 g/mol
Exact Mass334.99
IUPAC Nameethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate;hydrochloride
SMILESCCOC(=O)CC1COc2cc(Br)ccc2N1.Cl
InChIInChI=1S/C12H14BrNO3.ClH/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;1H
InChIKeyRWMKFAATTDBLFY-UHFFFAOYSA-N
XLogP3.00
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.61
LogP ≤ 53.00
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;hydrochloride?
The IUPAC name of ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate;hydrochloride (CID 170917114) is ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate;hydrochloride.
What is the SMILES notation for ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate;hydrochloride?
The canonical SMILES for ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate;hydrochloride is CCOC(=O)CC1COc2cc(Br)ccc2N1.Cl.
What is the InChIKey of ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate;hydrochloride?
The InChIKey is RWMKFAATTDBLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3.ClH/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;1H.
What are the key properties of ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate;hydrochloride?
ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate;hydrochloride has a molecular weight of 336.61 g/mol, XLogP of 3.00, 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;hydrochloride is sourced from PubChem (CID 170917114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).