2-chloro-4-(3-phenylprop-2-enoxy)benzonitrile

C16H12ClNO — CID 76981690

IUPAC2-chloro-4-(3-phenylprop-2-enoxy)benzonitrile
SMILESN#Cc1ccc(OCC=Cc2ccccc2)cc1Cl
InChIInChI=1S/C16H12ClNO/c17-16-11-15(9-8-14(16)12-18)19-10-4-7-13-5-2-1-3-6-13/h1-9,11H,10H2
InChIKeyIOTXWTDQVGQBHE-UHFFFAOYSA-N
MW269.73 g/mol
LogP4.30
Rot. Bonds4

About 2-chloro-4-(3-phenylprop-2-enoxy)benzonitrile

2-chloro-4-(3-phenylprop-2-enoxy)benzonitrile (PubChem CID 76981690) has the molecular formula C16H12ClNO and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-chloro-4-(3-phenylprop-2-enoxy)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(3-phenylprop-2-enoxy)benzonitrile
PubChem CID76981690
Molecular FormulaC16H12ClNO
Molecular Weight269.73 g/mol
Exact Mass269.06
IUPAC Name2-chloro-4-(3-phenylprop-2-enoxy)benzonitrile
SMILESN#Cc1ccc(OCC=Cc2ccccc2)cc1Cl
InChIInChI=1S/C16H12ClNO/c17-16-11-15(9-8-14(16)12-18)19-10-4-7-13-5-2-1-3-6-13/h1-9,11H,10H2
InChIKeyIOTXWTDQVGQBHE-UHFFFAOYSA-N
XLogP4.30
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 102674643
2-chloro-4-(phenylmethoxymethoxy)benzonitrile
CID 102674690
2-[2-[(3-chloro-4-cyanophenoxy)methyl]phenyl]acetic acid
CID 102723934
2-chloro-4-(2-hydroxyethoxy)benzonitrile
CID 62948337
2-bromo-7-[(E)-3-phenylprop-2-enoxy]naphthalene
CID 132821616
3-(3-phenylprop-2-enoxy)benzaldehyde
CID 53409573
2-chloro-4-[(4-chlorophenyl)methoxy]benzonitrile
CID 65126447
2-chloro-4-(2-ethylbutoxy)benzonitrile
CID 102724077
5-(3-phenylprop-2-enoxy)-1,3-benzodioxole
CID 54275545
2-chloro-4-[(Z)-3-chloro-2-methylprop-2-enoxy]benzonitrile
CID 106438469
2-chloro-4-(3-hydroxyprop-1-enyl)benzonitrile
CID 169453327
2-chloro-4-(2,2-dimethoxyethoxy)benzonitrile
CID 102724649

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-phenylprop-2-enoxy)benzonitrile?
The IUPAC name of 2-chloro-4-(3-phenylprop-2-enoxy)benzonitrile (CID 76981690) is 2-chloro-4-(3-phenylprop-2-enoxy)benzonitrile.
What is the SMILES notation for 2-chloro-4-(3-phenylprop-2-enoxy)benzonitrile?
The canonical SMILES for 2-chloro-4-(3-phenylprop-2-enoxy)benzonitrile is N#Cc1ccc(OCC=Cc2ccccc2)cc1Cl.
What is the InChIKey of 2-chloro-4-(3-phenylprop-2-enoxy)benzonitrile?
The InChIKey is IOTXWTDQVGQBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO/c17-16-11-15(9-8-14(16)12-18)19-10-4-7-13-5-2-1-3-6-13/h1-9,11H,10H2.
What are the key properties of 2-chloro-4-(3-phenylprop-2-enoxy)benzonitrile?
2-chloro-4-(3-phenylprop-2-enoxy)benzonitrile has a molecular weight of 269.73 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-phenylprop-2-enoxy)benzonitrile is sourced from PubChem (CID 76981690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).