tert-butyl N-[(7-bromo-4-oxochromen-2-yl)methyl]carbamate

C15H16BrNO4 — CID 135274182

IUPACtert-butyl N-[(7-bromo-4-oxochromen-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(=O)c2ccc(Br)cc2o1
InChIInChI=1S/C15H16BrNO4/c1-15(2,3)21-14(19)17-8-10-7-12(18)11-5-4-9(16)6-13(11)20-10/h4-7H,8H2,1-3H3,(H,17,19)
InChIKeyQWJNJQAGXHJQET-UHFFFAOYSA-N
MW354.20 g/mol
LogP3.58
Rot. Bonds2

About tert-butyl N-[(7-bromo-4-oxochromen-2-yl)methyl]carbamate

tert-butyl N-[(7-bromo-4-oxochromen-2-yl)methyl]carbamate (PubChem CID 135274182) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is tert-butyl N-[(7-bromo-4-oxochromen-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(7-bromo-4-oxochromen-2-yl)methyl]carbamate
PubChem CID135274182
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Nametert-butyl N-[(7-bromo-4-oxochromen-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(=O)c2ccc(Br)cc2o1
InChIInChI=1S/C15H16BrNO4/c1-15(2,3)21-14(19)17-8-10-7-12(18)11-5-4-9(16)6-13(11)20-10/h4-7H,8H2,1-3H3,(H,17,19)
InChIKeyQWJNJQAGXHJQET-UHFFFAOYSA-N
XLogP3.58
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid
CID 126484786
tert-butyl N-[2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]ethyl]carbamate
CID 86625974
tert-butyl N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]carbamate
CID 163335584
methyl 2-(aminomethyl)-1-benzofuran-7-carboxylate;methyl 5-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-7-carboxylate
CID 175764923
tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]carbamate
CID 53349637
tert-butyl N-[2-[(5-bromo-1,3-benzoxazol-2-yl)amino]ethyl]carbamate
CID 162755847
tert-butyl N-[3-(2,7-dibromocarbazol-9-yl)propyl]carbamate
CID 90220378
tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate
CID 123924545
methyl 4-[7-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]benzoate
CID 163363997
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate
CID 159358876
tert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate
CID 135336645

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7-bromo-4-oxochromen-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(7-bromo-4-oxochromen-2-yl)methyl]carbamate (CID 135274182) is tert-butyl N-[(7-bromo-4-oxochromen-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(7-bromo-4-oxochromen-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(7-bromo-4-oxochromen-2-yl)methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(=O)c2ccc(Br)cc2o1.
What is the InChIKey of tert-butyl N-[(7-bromo-4-oxochromen-2-yl)methyl]carbamate?
The InChIKey is QWJNJQAGXHJQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4/c1-15(2,3)21-14(19)17-8-10-7-12(18)11-5-4-9(16)6-13(11)20-10/h4-7H,8H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[(7-bromo-4-oxochromen-2-yl)methyl]carbamate?
tert-butyl N-[(7-bromo-4-oxochromen-2-yl)methyl]carbamate has a molecular weight of 354.20 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7-bromo-4-oxochromen-2-yl)methyl]carbamate is sourced from PubChem (CID 135274182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).