benzyl 7-bromo-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C16H14BrNO3 — CID 133060509

IUPACbenzyl 7-bromo-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CCOc2cc(Br)ccc21
InChIInChI=1S/C16H14BrNO3/c17-13-6-7-14-15(10-13)20-9-8-18(14)16(19)21-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2
InChIKeyONQMVCXFZQUADR-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.98
Rot. Bonds2

About benzyl 7-bromo-2,3-dihydro-1,4-benzoxazine-4-carboxylate

benzyl 7-bromo-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 133060509) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is benzyl 7-bromo-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 7-bromo-2,3-dihydro-1,4-benzoxazine-4-carboxylate
PubChem CID133060509
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Namebenzyl 7-bromo-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CCOc2cc(Br)ccc21
InChIInChI=1S/C16H14BrNO3/c17-13-6-7-14-15(10-13)20-9-8-18(14)16(19)21-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2
InChIKeyONQMVCXFZQUADR-UHFFFAOYSA-N
XLogP3.98
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 86287947
benzyl 8-bromo-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 69056945
benzyl 2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 176887420
benzyl 8-iodo-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 133060080
benzyl 7-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 178053709
benzyl 5-bromospiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 133056068
(7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-methylphenyl)methanone
CID 84609317
benzyl 8-(chloromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 165474017
(2R)-6-bromo-1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 154803661
benzyl 5-bromoisoindole-2-carboxylate
CID 90271485
4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60726434
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of benzyl 7-bromo-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The IUPAC name of benzyl 7-bromo-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 133060509) is benzyl 7-bromo-2,3-dihydro-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for benzyl 7-bromo-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for benzyl 7-bromo-2,3-dihydro-1,4-benzoxazine-4-carboxylate is O=C(OCc1ccccc1)N1CCOc2cc(Br)ccc21.
What is the InChIKey of benzyl 7-bromo-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The InChIKey is ONQMVCXFZQUADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3/c17-13-6-7-14-15(10-13)20-9-8-18(14)16(19)21-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2.
What are the key properties of benzyl 7-bromo-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
benzyl 7-bromo-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 348.20 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-bromo-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 133060509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).