N-benzyl-4-bromo-3-chloro-N-(cyanomethyl)benzamide

C16H12BrClN2O — CID 80973098

IUPACN-benzyl-4-bromo-3-chloro-N-(cyanomethyl)benzamide
SMILESN#CCN(Cc1ccccc1)C(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C16H12BrClN2O/c17-14-7-6-13(10-15(14)18)16(21)20(9-8-19)11-12-4-2-1-3-5-12/h1-7,10H,9,11H2
InChIKeyKYYWFOZENPLSQP-UHFFFAOYSA-N
MW363.64 g/mol
LogP4.27
Rot. Bonds4

About N-benzyl-4-bromo-3-chloro-N-(cyanomethyl)benzamide

N-benzyl-4-bromo-3-chloro-N-(cyanomethyl)benzamide (PubChem CID 80973098) has the molecular formula C16H12BrClN2O and a molecular weight of 363.64 g/mol. Its IUPAC name is N-benzyl-4-bromo-3-chloro-N-(cyanomethyl)benzamide.

Molecular Properties

Compound NameN-benzyl-4-bromo-3-chloro-N-(cyanomethyl)benzamide
PubChem CID80973098
Molecular FormulaC16H12BrClN2O
Molecular Weight363.64 g/mol
Exact Mass361.98
IUPAC NameN-benzyl-4-bromo-3-chloro-N-(cyanomethyl)benzamide
SMILESN#CCN(Cc1ccccc1)C(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C16H12BrClN2O/c17-14-7-6-13(10-15(14)18)16(21)20(9-8-19)11-12-4-2-1-3-5-12/h1-7,10H,9,11H2
InChIKeyKYYWFOZENPLSQP-UHFFFAOYSA-N
XLogP4.27
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.64
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3,5-dibromo-N-(cyanomethyl)benzamide
CID 103908093
4-bromo-3-chloro-N-(cyanomethyl)-N-propylbenzamide
CID 80973820
4-amino-N-benzyl-N-(cyanomethyl)-3-methylbenzamide
CID 61041630
N-benzyl-2-bromo-N-(cyanomethyl)-6-fluorobenzamide
CID 114559561
3,4-dichloro-N,N-bis(cyanomethyl)benzamide
CID 5018129
N-benzyl-3-bromo-N-(cyanomethyl)thiophene-2-carboxamide
CID 61381743
N-benzyl-5-bromo-2-chloro-N-(cyanomethyl)pyridine-3-carboxamide
CID 62001035
N-benzyl-3-bromo-4-chloro-N-(2-chloroethyl)benzamide
CID 107993542
N-benzyl-3-bromo-4-chloro-N-(2-hydroxyethyl)benzamide
CID 103844027
4-bromo-3-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]benzamide
CID 81294804
N-benzyl-6-bromo-N-(cyanomethyl)pyridine-2-carboxamide
CID 103889818
N-benzyl-N-(cyanomethyl)-4-cyclohexylbenzamide
CID 52688629

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-bromo-3-chloro-N-(cyanomethyl)benzamide?
The IUPAC name of N-benzyl-4-bromo-3-chloro-N-(cyanomethyl)benzamide (CID 80973098) is N-benzyl-4-bromo-3-chloro-N-(cyanomethyl)benzamide.
What is the SMILES notation for N-benzyl-4-bromo-3-chloro-N-(cyanomethyl)benzamide?
The canonical SMILES for N-benzyl-4-bromo-3-chloro-N-(cyanomethyl)benzamide is N#CCN(Cc1ccccc1)C(=O)c1ccc(Br)c(Cl)c1.
What is the InChIKey of N-benzyl-4-bromo-3-chloro-N-(cyanomethyl)benzamide?
The InChIKey is KYYWFOZENPLSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN2O/c17-14-7-6-13(10-15(14)18)16(21)20(9-8-19)11-12-4-2-1-3-5-12/h1-7,10H,9,11H2.
What are the key properties of N-benzyl-4-bromo-3-chloro-N-(cyanomethyl)benzamide?
N-benzyl-4-bromo-3-chloro-N-(cyanomethyl)benzamide has a molecular weight of 363.64 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-bromo-3-chloro-N-(cyanomethyl)benzamide is sourced from PubChem (CID 80973098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).