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

C10H10BrNO3 — CID 117110697

IUPACmethyl 5-bromo-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate
SMILESCOC(=O)C1COc2cccc(Br)c2N1
InChIInChI=1S/C10H10BrNO3/c1-14-10(13)7-5-15-8-4-2-3-6(11)9(8)12-7/h2-4,7,12H,5H2,1H3
InChIKeySRIQBGKXZBEUJZ-UHFFFAOYSA-N
MW272.10 g/mol
LogP1.79
Rot. Bonds1

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

methyl 5-bromo-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate (PubChem CID 117110697) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is methyl 5-bromo-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate
PubChem CID117110697
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Namemethyl 5-bromo-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate
SMILESCOC(=O)C1COc2cccc(Br)c2N1
InChIInChI=1S/C10H10BrNO3/c1-14-10(13)7-5-15-8-4-2-3-6(11)9(8)12-7/h2-4,7,12H,5H2,1H3
InChIKeySRIQBGKXZBEUJZ-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid
CID 117110701
(5-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol;ethane
CID 91192897
methyl (3S)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 95340884
ethyl (3R)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate
CID 22882442
methyl 6-bromo-2,3-dihydro-1-benzofuran-3-carboxylate
CID 146246442
methyl 5-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 170904473
ethane;N-[(5-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methyl]acetamide
CID 90710396
methyl 2-(7-bromo-2,3-dihydro-1H-indol-3-yl)acetate
CID 115050329
methyl (2R,5S)-5-(3-bromophenyl)pyrrolidine-2-carboxylate
CID 166640242
methyl (2S)-5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 70230270
methyl 5-amino-3,4-dihydro-2H-chromene-4-carboxylate
CID 105460150
N-[[(3S)-5-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[2-(dimethylamino)ethoxy]benzamide
CID 139356133

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate?
The IUPAC name of methyl 5-bromo-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate (CID 117110697) is methyl 5-bromo-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate is COC(=O)C1COc2cccc(Br)c2N1.
What is the InChIKey of methyl 5-bromo-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate?
The InChIKey is SRIQBGKXZBEUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3/c1-14-10(13)7-5-15-8-4-2-3-6(11)9(8)12-7/h2-4,7,12H,5H2,1H3.
What are the key properties of methyl 5-bromo-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate?
methyl 5-bromo-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate has a molecular weight of 272.10 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate is sourced from PubChem (CID 117110697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).