methyl 8-bromo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate

C10H10BrNO3 — CID 175626088

IUPACmethyl 8-bromo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate
SMILESCOC(=O)c1ccc(Br)c2c1NCCO2
InChIInChI=1S/C10H10BrNO3/c1-14-10(13)6-2-3-7(11)9-8(6)12-4-5-15-9/h2-3,12H,4-5H2,1H3
InChIKeyVOGQQMTZPVYDEK-UHFFFAOYSA-N
MW272.10 g/mol
LogP2.04
Rot. Bonds1

About methyl 8-bromo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate

methyl 8-bromo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate (PubChem CID 175626088) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is methyl 8-bromo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 8-bromo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate
PubChem CID175626088
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Namemethyl 8-bromo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate
SMILESCOC(=O)c1ccc(Br)c2c1NCCO2
InChIInChI=1S/C10H10BrNO3/c1-14-10(13)6-2-3-7(11)9-8(6)12-4-5-15-9/h2-3,12H,4-5H2,1H3
InChIKeyVOGQQMTZPVYDEK-UHFFFAOYSA-N
XLogP2.04
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 115098661
methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylate
CID 130120340
methyl 4-bromo-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-7-carboxylate
CID 146565565
methyl 5-bromo-4-chloro-2,3-dihydro-1-benzofuran-7-carboxylate
CID 135377329
methyl 7-hydroxy-2,3-dihydro-1H-indole-4-carboxylate
CID 84664570
methyl 4-(3-aminooxolan-3-yl)-2-bromobenzoate
CID 130407760
methyl 8-iodo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 45043237
methyl 8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 45043236
8-bromo-3,4-dihydro-2H-1,4-benzoxazine;ethane
CID 177141875
methyl 4-bromo-3-fluoro-2-(trifluoromethyl)benzoate
CID 67352846
methyl 7-bromo-2-sulfanylidene-3H-1,3-benzoxazole-4-carboxylate
CID 142396392
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552

Frequently Asked Questions

What is the IUPAC name of methyl 8-bromo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate?
The IUPAC name of methyl 8-bromo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate (CID 175626088) is methyl 8-bromo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate.
What is the SMILES notation for methyl 8-bromo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate?
The canonical SMILES for methyl 8-bromo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate is COC(=O)c1ccc(Br)c2c1NCCO2.
What is the InChIKey of methyl 8-bromo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate?
The InChIKey is VOGQQMTZPVYDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3/c1-14-10(13)6-2-3-7(11)9-8(6)12-4-5-15-9/h2-3,12H,4-5H2,1H3.
What are the key properties of methyl 8-bromo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate?
methyl 8-bromo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate has a molecular weight of 272.10 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-bromo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate is sourced from PubChem (CID 175626088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).