4-chloro-3-(3-chloroprop-1-enyl)benzonitrile

C10H7Cl2N — CID 169477329

IUPAC4-chloro-3-(3-chloroprop-1-enyl)benzonitrile
SMILESN#Cc1ccc(Cl)c(C=CCCl)c1
InChIInChI=1S/C10H7Cl2N/c11-5-1-2-9-6-8(7-13)3-4-10(9)12/h1-4,6H,5H2
InChIKeyISCZUHXGQRCHPO-UHFFFAOYSA-N
MW212.08 g/mol
LogP3.46
Rot. Bonds2

About 4-chloro-3-(3-chloroprop-1-enyl)benzonitrile

4-chloro-3-(3-chloroprop-1-enyl)benzonitrile (PubChem CID 169477329) has the molecular formula C10H7Cl2N and a molecular weight of 212.08 g/mol. Its IUPAC name is 4-chloro-3-(3-chloroprop-1-enyl)benzonitrile.

Molecular Properties

Compound Name4-chloro-3-(3-chloroprop-1-enyl)benzonitrile
PubChem CID169477329
Molecular FormulaC10H7Cl2N
Molecular Weight212.08 g/mol
Exact Mass211.00
IUPAC Name4-chloro-3-(3-chloroprop-1-enyl)benzonitrile
SMILESN#Cc1ccc(Cl)c(C=CCCl)c1
InChIInChI=1S/C10H7Cl2N/c11-5-1-2-9-6-8(7-13)3-4-10(9)12/h1-4,6H,5H2
InChIKeyISCZUHXGQRCHPO-UHFFFAOYSA-N
XLogP3.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.08
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3-azidoprop-1-enyl)-4-chlorobenzonitrile
CID 169461741
S-[3-(2-chloro-5-cyanophenyl)prop-2-enyl] ethanethioate
CID 169457201
4-(3-aminoprop-1-enyl)-3-chlorobenzonitrile
CID 169463560
4-(bromomethyl)-3-(4-chlorobut-1-enyl)benzonitrile
CID 170500235
4-chloro-3-(hydroxyiminomethyl)benzonitrile;hydrochloride
CID 174516125
3-[(E)-but-1-enyl]-4-formylbenzonitrile
CID 145008151
4-chloro-3-iodobenzonitrile
CID 16659396
S-[3-(2-chloro-4-cyanophenyl)prop-2-enyl] ethanethioate
CID 169457203
3-nitro-4-(4-oxobut-1-enyl)benzonitrile
CID 170482454
2-chloro-1-(3-chloroprop-1-enyl)-4-methylbenzene
CID 169476893
4-(bromomethyl)-3-[4-(methylamino)but-1-enyl]benzonitrile
CID 170496846
3-chloro-4-methanimidoylbenzonitrile
CID 144680291

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-chloroprop-1-enyl)benzonitrile?
The IUPAC name of 4-chloro-3-(3-chloroprop-1-enyl)benzonitrile (CID 169477329) is 4-chloro-3-(3-chloroprop-1-enyl)benzonitrile.
What is the SMILES notation for 4-chloro-3-(3-chloroprop-1-enyl)benzonitrile?
The canonical SMILES for 4-chloro-3-(3-chloroprop-1-enyl)benzonitrile is N#Cc1ccc(Cl)c(C=CCCl)c1.
What is the InChIKey of 4-chloro-3-(3-chloroprop-1-enyl)benzonitrile?
The InChIKey is ISCZUHXGQRCHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N/c11-5-1-2-9-6-8(7-13)3-4-10(9)12/h1-4,6H,5H2.
What are the key properties of 4-chloro-3-(3-chloroprop-1-enyl)benzonitrile?
4-chloro-3-(3-chloroprop-1-enyl)benzonitrile has a molecular weight of 212.08 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-chloroprop-1-enyl)benzonitrile is sourced from PubChem (CID 169477329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).