benzyl N-(3-bromo-5-cyanophenyl)-N-methylcarbamate

C16H13BrN2O2 — CID 68671106

IUPACbenzyl N-(3-bromo-5-cyanophenyl)-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C16H13BrN2O2/c1-19(15-8-13(10-18)7-14(17)9-15)16(20)21-11-12-5-3-2-4-6-12/h2-9H,11H2,1H3
InChIKeyPQBMIPGYYDISPH-UHFFFAOYSA-N
MW345.20 g/mol
LogP4.09
Rot. Bonds3

About benzyl N-(3-bromo-5-cyanophenyl)-N-methylcarbamate

benzyl N-(3-bromo-5-cyanophenyl)-N-methylcarbamate (PubChem CID 68671106) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is benzyl N-(3-bromo-5-cyanophenyl)-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-(3-bromo-5-cyanophenyl)-N-methylcarbamate
PubChem CID68671106
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Namebenzyl N-(3-bromo-5-cyanophenyl)-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C16H13BrN2O2/c1-19(15-8-13(10-18)7-14(17)9-15)16(20)21-11-12-5-3-2-4-6-12/h2-9H,11H2,1H3
InChIKeyPQBMIPGYYDISPH-UHFFFAOYSA-N
XLogP4.09
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 156800719
CID 156800719
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benzyl N-[3-(aminomethyl)-5-propan-2-ylphenyl]-N-methylcarbamate
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3-bromo-5-(N,2-dimethylanilino)benzonitrile
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benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
benzyl N-[(3S)-3,4-dihydroxycyclopentyl]-N-methylcarbamate
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benzyl N-[3-(2,4-dioxo-1H-pyrimidin-6-yl)phenyl]-N-methylcarbamate
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3-amino-5-bromo-N-(3-cyanophenyl)-N,2-dimethylbenzamide
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Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-bromo-5-cyanophenyl)-N-methylcarbamate?
The IUPAC name of benzyl N-(3-bromo-5-cyanophenyl)-N-methylcarbamate (CID 68671106) is benzyl N-(3-bromo-5-cyanophenyl)-N-methylcarbamate.
What is the SMILES notation for benzyl N-(3-bromo-5-cyanophenyl)-N-methylcarbamate?
The canonical SMILES for benzyl N-(3-bromo-5-cyanophenyl)-N-methylcarbamate is CN(C(=O)OCc1ccccc1)c1cc(Br)cc(C#N)c1.
What is the InChIKey of benzyl N-(3-bromo-5-cyanophenyl)-N-methylcarbamate?
The InChIKey is PQBMIPGYYDISPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c1-19(15-8-13(10-18)7-14(17)9-15)16(20)21-11-12-5-3-2-4-6-12/h2-9H,11H2,1H3.
What are the key properties of benzyl N-(3-bromo-5-cyanophenyl)-N-methylcarbamate?
benzyl N-(3-bromo-5-cyanophenyl)-N-methylcarbamate has a molecular weight of 345.20 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-bromo-5-cyanophenyl)-N-methylcarbamate is sourced from PubChem (CID 68671106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).