[bromo(phenyl)methyl]-(2-chlorophenyl)cyanamide

C14H10BrClN2 — CID 139218899

IUPAC[bromo(phenyl)methyl]-(2-chlorophenyl)cyanamide
SMILESN#CN(c1ccccc1Cl)C(Br)c1ccccc1
InChIInChI=1S/C14H10BrClN2/c15-14(11-6-2-1-3-7-11)18(10-17)13-9-5-4-8-12(13)16/h1-9,14H
InChIKeyFWLGFLCJPYSEDM-UHFFFAOYSA-N
MW321.61 g/mol
LogP4.72
Rot. Bonds3

About [bromo(phenyl)methyl]-(2-chlorophenyl)cyanamide

[bromo(phenyl)methyl]-(2-chlorophenyl)cyanamide (PubChem CID 139218899) has the molecular formula C14H10BrClN2 and a molecular weight of 321.61 g/mol. Its IUPAC name is [bromo(phenyl)methyl]-(2-chlorophenyl)cyanamide.

Molecular Properties

Compound Name[bromo(phenyl)methyl]-(2-chlorophenyl)cyanamide
PubChem CID139218899
Molecular FormulaC14H10BrClN2
Molecular Weight321.61 g/mol
Exact Mass319.97
IUPAC Name[bromo(phenyl)methyl]-(2-chlorophenyl)cyanamide
SMILESN#CN(c1ccccc1Cl)C(Br)c1ccccc1
InChIInChI=1S/C14H10BrClN2/c15-14(11-6-2-1-3-7-11)18(10-17)13-9-5-4-8-12(13)16/h1-9,14H
InChIKeyFWLGFLCJPYSEDM-UHFFFAOYSA-N
XLogP4.72
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.61
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [bromo(phenyl)methyl]-(2-chlorophenyl)cyanamide?
The IUPAC name of [bromo(phenyl)methyl]-(2-chlorophenyl)cyanamide (CID 139218899) is [bromo(phenyl)methyl]-(2-chlorophenyl)cyanamide.
What is the SMILES notation for [bromo(phenyl)methyl]-(2-chlorophenyl)cyanamide?
The canonical SMILES for [bromo(phenyl)methyl]-(2-chlorophenyl)cyanamide is N#CN(c1ccccc1Cl)C(Br)c1ccccc1.
What is the InChIKey of [bromo(phenyl)methyl]-(2-chlorophenyl)cyanamide?
The InChIKey is FWLGFLCJPYSEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN2/c15-14(11-6-2-1-3-7-11)18(10-17)13-9-5-4-8-12(13)16/h1-9,14H.
What are the key properties of [bromo(phenyl)methyl]-(2-chlorophenyl)cyanamide?
[bromo(phenyl)methyl]-(2-chlorophenyl)cyanamide has a molecular weight of 321.61 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [bromo(phenyl)methyl]-(2-chlorophenyl)cyanamide is sourced from PubChem (CID 139218899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).