ethyl N-(2-bromophenyl)-N-isoquinolin-5-ylcarbamate

C18H15BrN2O2 — CID 91185678

IUPACethyl N-(2-bromophenyl)-N-isoquinolin-5-ylcarbamate
SMILESCCOC(=O)N(c1ccccc1Br)c1cccc2cnccc12
InChIInChI=1S/C18H15BrN2O2/c1-2-23-18(22)21(17-8-4-3-7-15(17)19)16-9-5-6-13-12-20-11-10-14(13)16/h3-12H,2H2,1H3
InChIKeyNPOPEWNVCZCKCG-UHFFFAOYSA-N
MW371.23 g/mol
LogP5.29
Rot. Bonds3

About ethyl N-(2-bromophenyl)-N-isoquinolin-5-ylcarbamate

ethyl N-(2-bromophenyl)-N-isoquinolin-5-ylcarbamate (PubChem CID 91185678) has the molecular formula C18H15BrN2O2 and a molecular weight of 371.23 g/mol. Its IUPAC name is ethyl N-(2-bromophenyl)-N-isoquinolin-5-ylcarbamate.

Molecular Properties

Compound Nameethyl N-(2-bromophenyl)-N-isoquinolin-5-ylcarbamate
PubChem CID91185678
Molecular FormulaC18H15BrN2O2
Molecular Weight371.23 g/mol
Exact Mass370.03
IUPAC Nameethyl N-(2-bromophenyl)-N-isoquinolin-5-ylcarbamate
SMILESCCOC(=O)N(c1ccccc1Br)c1cccc2cnccc12
InChIInChI=1S/C18H15BrN2O2/c1-2-23-18(22)21(17-8-4-3-7-15(17)19)16-9-5-6-13-12-20-11-10-14(13)16/h3-12H,2H2,1H3
InChIKeyNPOPEWNVCZCKCG-UHFFFAOYSA-N
XLogP5.29
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.23
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-methylpropanoate;isoquinoline
CID 158006464
ethyl 2-(isoquinolin-5-ylmethylamino)acetate
CID 62824255
1-bromonaphthalene;ethyl acetate
CID 174701455
tert-butyl 3-[2-aminoethyl(isoquinolin-5-yl)amino]propanoate
CID 58824149
ethyl N-(ethoxycarbonylamino)-N-naphthalen-1-ylcarbamate
CID 15532326
lithium;di(propan-2-yl)azanide;ethyl 2-isoquinolin-5-ylpropanoate
CID 87935686
2-[isoquinolin-5-yl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylazanide
CID 58824148
N,N-diethylisoquinoline-5-carboxamide
CID 86202974
ethyl 1-chloro-2,6-naphthyridine-3-carboxylate
CID 166806607
ethyl 2,3-dihydroxy-3-isoquinolin-8-ylpropanoate
CID 171866326
1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea
CID 174496833
tert-butyl N,N-bis(2-bromophenyl)carbamate
CID 101464564

Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-bromophenyl)-N-isoquinolin-5-ylcarbamate?
The IUPAC name of ethyl N-(2-bromophenyl)-N-isoquinolin-5-ylcarbamate (CID 91185678) is ethyl N-(2-bromophenyl)-N-isoquinolin-5-ylcarbamate.
What is the SMILES notation for ethyl N-(2-bromophenyl)-N-isoquinolin-5-ylcarbamate?
The canonical SMILES for ethyl N-(2-bromophenyl)-N-isoquinolin-5-ylcarbamate is CCOC(=O)N(c1ccccc1Br)c1cccc2cnccc12.
What is the InChIKey of ethyl N-(2-bromophenyl)-N-isoquinolin-5-ylcarbamate?
The InChIKey is NPOPEWNVCZCKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O2/c1-2-23-18(22)21(17-8-4-3-7-15(17)19)16-9-5-6-13-12-20-11-10-14(13)16/h3-12H,2H2,1H3.
What are the key properties of ethyl N-(2-bromophenyl)-N-isoquinolin-5-ylcarbamate?
ethyl N-(2-bromophenyl)-N-isoquinolin-5-ylcarbamate has a molecular weight of 371.23 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-bromophenyl)-N-isoquinolin-5-ylcarbamate is sourced from PubChem (CID 91185678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).