5-bromo-2-methoxybenzonitrile;tert-butyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate

C21H24Br2N2O4 — CID 159150361

IUPAC5-bromo-2-methoxybenzonitrile;tert-butyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(Br)cc1C#N.COc1ccc(Br)cc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H18BrNO3.C8H6BrNO/c1-13(2,3)18-12(16)15-8-9-7-10(14)5-6-11(9)17-4;1-11-8-3-2-7(9)4-6(8)5-10/h5-7H,8H2,1-4H3,(H,15,16);2-4H,1H3
InChIKeyKJEXBBBQGCFROB-UHFFFAOYSA-N
MW528.24 g/mol
LogP5.81
Rot. Bonds4

About 5-bromo-2-methoxybenzonitrile;tert-butyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate

5-bromo-2-methoxybenzonitrile;tert-butyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate (PubChem CID 159150361) has the molecular formula C21H24Br2N2O4 and a molecular weight of 528.24 g/mol. Its IUPAC name is 5-bromo-2-methoxybenzonitrile;tert-butyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Name5-bromo-2-methoxybenzonitrile;tert-butyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
PubChem CID159150361
Molecular FormulaC21H24Br2N2O4
Molecular Weight528.24 g/mol
Exact Mass526.01
IUPAC Name5-bromo-2-methoxybenzonitrile;tert-butyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(Br)cc1C#N.COc1ccc(Br)cc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H18BrNO3.C8H6BrNO/c1-13(2,3)18-12(16)15-8-9-7-10(14)5-6-11(9)17-4;1-11-8-3-2-7(9)4-6(8)5-10/h5-7H,8H2,1-4H3,(H,15,16);2-4H,1H3
InChIKeyKJEXBBBQGCFROB-UHFFFAOYSA-N
XLogP5.81
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.24
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 110780679
4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate
CID 159358876
N-[(5-bromo-2-methoxyphenyl)methyl]-1-cyanoformamide
CID 115172151
(5-bromo-2-methoxyphenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8735025
tert-butyl N-[3-(4-bromo-2-cyanoanilino)propyl]carbamate
CID 82694802
N-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide
CID 49172929
tert-butyl N-[3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate
CID 31152856
N-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 115165713
3-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-2,2-dimethylpropanamide
CID 115154641
2-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile
CID 43244253
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
N-[(5-bromo-2-methoxyphenyl)methyl]benzamide
CID 49172987

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxybenzonitrile;tert-butyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate?
The IUPAC name of 5-bromo-2-methoxybenzonitrile;tert-butyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate (CID 159150361) is 5-bromo-2-methoxybenzonitrile;tert-butyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for 5-bromo-2-methoxybenzonitrile;tert-butyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate?
The canonical SMILES for 5-bromo-2-methoxybenzonitrile;tert-butyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate is COc1ccc(Br)cc1C#N.COc1ccc(Br)cc1CNC(=O)OC(C)(C)C.
What is the InChIKey of 5-bromo-2-methoxybenzonitrile;tert-butyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate?
The InChIKey is KJEXBBBQGCFROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3.C8H6BrNO/c1-13(2,3)18-12(16)15-8-9-7-10(14)5-6-11(9)17-4;1-11-8-3-2-7(9)4-6(8)5-10/h5-7H,8H2,1-4H3,(H,15,16);2-4H,1H3.
What are the key properties of 5-bromo-2-methoxybenzonitrile;tert-butyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate?
5-bromo-2-methoxybenzonitrile;tert-butyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate has a molecular weight of 528.24 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxybenzonitrile;tert-butyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 159150361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).