4-[4-(bromomethyl)-3-chlorophenoxy]-2-chlorobenzonitrile

C14H8BrCl2NO — CID 66697120

IUPAC4-[4-(bromomethyl)-3-chlorophenoxy]-2-chlorobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(CBr)c(Cl)c2)cc1Cl
InChIInChI=1S/C14H8BrCl2NO/c15-7-9-1-3-11(5-13(9)16)19-12-4-2-10(8-18)14(17)6-12/h1-6H,7H2
InChIKeyDCNRFCQKWHNJRC-UHFFFAOYSA-N
MW357.03 g/mol
LogP5.55
Rot. Bonds3

About 4-[4-(bromomethyl)-3-chlorophenoxy]-2-chlorobenzonitrile

4-[4-(bromomethyl)-3-chlorophenoxy]-2-chlorobenzonitrile (PubChem CID 66697120) has the molecular formula C14H8BrCl2NO and a molecular weight of 357.03 g/mol. Its IUPAC name is 4-[4-(bromomethyl)-3-chlorophenoxy]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[4-(bromomethyl)-3-chlorophenoxy]-2-chlorobenzonitrile
PubChem CID66697120
Molecular FormulaC14H8BrCl2NO
Molecular Weight357.03 g/mol
Exact Mass354.92
IUPAC Name4-[4-(bromomethyl)-3-chlorophenoxy]-2-chlorobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(CBr)c(Cl)c2)cc1Cl
InChIInChI=1S/C14H8BrCl2NO/c15-7-9-1-3-11(5-13(9)16)19-12-4-2-10(8-18)14(17)6-12/h1-6H,7H2
InChIKeyDCNRFCQKWHNJRC-UHFFFAOYSA-N
XLogP5.55
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.03
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[4-(bromomethyl)-3-chlorophenoxy]-2-chlorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-aminophenoxy)-2-chlorobenzonitrile
CID 62945049
2-chloro-4-[(2,4-dichlorophenyl)methoxy]benzonitrile
CID 102724001
2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzonitrile
CID 102724027
(3-chloro-4-cyanophenyl) hypoiodite
CID 166981251
4-[3-chloro-4-(chloromethyl)phenoxy]benzonitrile
CID 114064507
2-chloro-4-(2,4-dichlorophenoxy)benzonitrile
CID 21429570
4-(4-bromo-2-propan-2-ylphenoxy)-2-chlorobenzonitrile
CID 115401793
2-chloro-4-(7-hydroxynaphthalen-2-yl)oxybenzonitrile
CID 62944406
2-chloro-4-(2-prop-2-enylphenoxy)benzonitrile
CID 11492737
2-chloro-4-(2-hydroxyethoxy)benzonitrile
CID 62948337
4-(4-amino-3-chlorophenoxy)-2-bromobenzonitrile
CID 107280448
2-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 102674643

Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)-3-chlorophenoxy]-2-chlorobenzonitrile?
The IUPAC name of 4-[4-(bromomethyl)-3-chlorophenoxy]-2-chlorobenzonitrile (CID 66697120) is 4-[4-(bromomethyl)-3-chlorophenoxy]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[4-(bromomethyl)-3-chlorophenoxy]-2-chlorobenzonitrile?
The canonical SMILES for 4-[4-(bromomethyl)-3-chlorophenoxy]-2-chlorobenzonitrile is N#Cc1ccc(Oc2ccc(CBr)c(Cl)c2)cc1Cl.
What is the InChIKey of 4-[4-(bromomethyl)-3-chlorophenoxy]-2-chlorobenzonitrile?
The InChIKey is DCNRFCQKWHNJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrCl2NO/c15-7-9-1-3-11(5-13(9)16)19-12-4-2-10(8-18)14(17)6-12/h1-6H,7H2.
What are the key properties of 4-[4-(bromomethyl)-3-chlorophenoxy]-2-chlorobenzonitrile?
4-[4-(bromomethyl)-3-chlorophenoxy]-2-chlorobenzonitrile has a molecular weight of 357.03 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)-3-chlorophenoxy]-2-chlorobenzonitrile is sourced from PubChem (CID 66697120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).