N-[(2-bromophenyl)methyl]-3-cyano-N-methylbenzamide

C16H13BrN2O — CID 34867585

IUPACN-[(2-bromophenyl)methyl]-3-cyano-N-methylbenzamide
SMILESCN(Cc1ccccc1Br)C(=O)c1cccc(C#N)c1
InChIInChI=1S/C16H13BrN2O/c1-19(11-14-6-2-3-8-15(14)17)16(20)13-7-4-5-12(9-13)10-18/h2-9H,11H2,1H3
InChIKeyPGVZKOHJLZZMRS-UHFFFAOYSA-N
MW329.20 g/mol
LogP3.59
Rot. Bonds3

About N-[(2-bromophenyl)methyl]-3-cyano-N-methylbenzamide

N-[(2-bromophenyl)methyl]-3-cyano-N-methylbenzamide (PubChem CID 34867585) has the molecular formula C16H13BrN2O and a molecular weight of 329.20 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-3-cyano-N-methylbenzamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-3-cyano-N-methylbenzamide
PubChem CID34867585
Molecular FormulaC16H13BrN2O
Molecular Weight329.20 g/mol
Exact Mass328.02
IUPAC NameN-[(2-bromophenyl)methyl]-3-cyano-N-methylbenzamide
SMILESCN(Cc1ccccc1Br)C(=O)c1cccc(C#N)c1
InChIInChI=1S/C16H13BrN2O/c1-19(11-14-6-2-3-8-15(14)17)16(20)13-7-4-5-12(9-13)10-18/h2-9H,11H2,1H3
InChIKeyPGVZKOHJLZZMRS-UHFFFAOYSA-N
XLogP3.59
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-bromophenyl)methyl]-N-methyl-3-propoxybenzamide
CID 55770837
N-[(4-bromothiophen-2-yl)methyl]-3-cyano-N-methylbenzamide
CID 47042133
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-cyano-N-methylbenzamide
CID 19458560
3-bromo-N-[(2-bromophenyl)methyl]-N,4-dimethylbenzamide
CID 81472236
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
N-[(2-bromophenyl)methyl]-3,4-dihydroxy-N-methylbenzamide
CID 103955411
N-(3-bromopropyl)-3-cyano-N-methylbenzamide
CID 106441259
N-[(5-chloro-2-methoxyphenyl)methyl]-3-cyano-N-methylbenzamide
CID 30857850
N-[(3-cyanophenyl)methyl]-3-hydroxy-N-methylbenzamide
CID 62968287
N-(2-chloropropyl)-3-cyano-N-methylbenzamide
CID 63393862
N-[(3-cyanophenyl)methyl]-N-methyl-3-sulfanylbenzamide
CID 107028981
N-[(2-bromophenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 32812242

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-3-cyano-N-methylbenzamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-3-cyano-N-methylbenzamide (CID 34867585) is N-[(2-bromophenyl)methyl]-3-cyano-N-methylbenzamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-3-cyano-N-methylbenzamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-3-cyano-N-methylbenzamide is CN(Cc1ccccc1Br)C(=O)c1cccc(C#N)c1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-3-cyano-N-methylbenzamide?
The InChIKey is PGVZKOHJLZZMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O/c1-19(11-14-6-2-3-8-15(14)17)16(20)13-7-4-5-12(9-13)10-18/h2-9H,11H2,1H3.
What are the key properties of N-[(2-bromophenyl)methyl]-3-cyano-N-methylbenzamide?
N-[(2-bromophenyl)methyl]-3-cyano-N-methylbenzamide has a molecular weight of 329.20 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-3-cyano-N-methylbenzamide is sourced from PubChem (CID 34867585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).