benzyl 8-bromo-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C17H16BrNO4 — CID 69056945

IUPACbenzyl 8-bromo-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCOc1cc(Br)c2c(c1)N(C(=O)OCc1ccccc1)CCO2
InChIInChI=1S/C17H16BrNO4/c1-21-13-9-14(18)16-15(10-13)19(7-8-22-16)17(20)23-11-12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3
InChIKeyJJKRMBLXUMOOAP-UHFFFAOYSA-N
MW378.22 g/mol
LogP3.99
Rot. Bonds3

About benzyl 8-bromo-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate

benzyl 8-bromo-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 69056945) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is benzyl 8-bromo-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 8-bromo-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate
PubChem CID69056945
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Namebenzyl 8-bromo-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCOc1cc(Br)c2c(c1)N(C(=O)OCc1ccccc1)CCO2
InChIInChI=1S/C17H16BrNO4/c1-21-13-9-14(18)16-15(10-13)19(7-8-22-16)17(20)23-11-12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3
InChIKeyJJKRMBLXUMOOAP-UHFFFAOYSA-N
XLogP3.99
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 7-bromo-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 133060509
benzyl 8-iodo-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 133060080
benzyl 6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 86287947
benzyl 2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 176887420
benzyl 6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexatrienylmethyl 8-bromo-6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 159754761
benzyl 6-[(2-methylpropan-2-yl)oxy]-2,3-dihydroindole-1-carboxylate
CID 146573027
tert-butyl 8-bromo-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 83773515
benzyl 8-[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 178053667
benzyl 7-(aminomethyl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 165483491
benzyl 5-methoxy-2,3-dimethylindole-1-carboxylate
CID 102166837
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499

Frequently Asked Questions

What is the IUPAC name of benzyl 8-bromo-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The IUPAC name of benzyl 8-bromo-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 69056945) is benzyl 8-bromo-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for benzyl 8-bromo-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for benzyl 8-bromo-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate is COc1cc(Br)c2c(c1)N(C(=O)OCc1ccccc1)CCO2.
What is the InChIKey of benzyl 8-bromo-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The InChIKey is JJKRMBLXUMOOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-21-13-9-14(18)16-15(10-13)19(7-8-22-16)17(20)23-11-12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3.
What are the key properties of benzyl 8-bromo-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
benzyl 8-bromo-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 378.22 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-bromo-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 69056945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).