2-chloro-4-(2-prop-2-enylphenoxy)benzonitrile

C16H12ClNO — CID 11492737

IUPAC2-chloro-4-(2-prop-2-enylphenoxy)benzonitrile
SMILESC=CCc1ccccc1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H12ClNO/c1-2-5-12-6-3-4-7-16(12)19-14-9-8-13(11-18)15(17)10-14/h2-4,6-10H,1,5H2
InChIKeyOQONRBICXFHKPC-UHFFFAOYSA-N
MW269.73 g/mol
LogP4.73
Rot. Bonds4

About 2-chloro-4-(2-prop-2-enylphenoxy)benzonitrile

2-chloro-4-(2-prop-2-enylphenoxy)benzonitrile (PubChem CID 11492737) has the molecular formula C16H12ClNO and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-chloro-4-(2-prop-2-enylphenoxy)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(2-prop-2-enylphenoxy)benzonitrile
PubChem CID11492737
Molecular FormulaC16H12ClNO
Molecular Weight269.73 g/mol
Exact Mass269.06
IUPAC Name2-chloro-4-(2-prop-2-enylphenoxy)benzonitrile
SMILESC=CCc1ccccc1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H12ClNO/c1-2-5-12-6-3-4-7-16(12)19-14-9-8-13(11-18)15(17)10-14/h2-4,6-10H,1,5H2
InChIKeyOQONRBICXFHKPC-UHFFFAOYSA-N
XLogP4.73
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 ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

molecular nitrogen;1-phenoxy-2-prop-2-enylbenzene
CID 70452460
2-chloro-4-(2-nitrophenoxy)benzonitrile
CID 62947163
2-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 102674643
2-chloro-4-ethenoxybenzonitrile
CID 130564228
2-chloro-4-(2,4-dichlorophenoxy)benzonitrile
CID 21429570
4-[4-(bromomethyl)-3-chlorophenoxy]-2-chlorobenzonitrile
CID 66697120
phenyl-[4-(2-prop-2-enylphenoxy)phenyl]methanone
CID 68914261
(3-chloro-4-cyanophenyl) 4-prop-2-enylbenzoate
CID 70599863
2-bromo-4-(2-chlorophenoxy)benzonitrile
CID 107276919
2-methyl-4-[2-(methylaminomethyl)phenoxy]benzonitrile
CID 106485293
4-(4-aminophenoxy)-2-chlorobenzonitrile
CID 62945049
2-[2-[(3-chloro-4-cyanophenoxy)methyl]phenyl]acetic acid
CID 102723934

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-prop-2-enylphenoxy)benzonitrile?
The IUPAC name of 2-chloro-4-(2-prop-2-enylphenoxy)benzonitrile (CID 11492737) is 2-chloro-4-(2-prop-2-enylphenoxy)benzonitrile.
What is the SMILES notation for 2-chloro-4-(2-prop-2-enylphenoxy)benzonitrile?
The canonical SMILES for 2-chloro-4-(2-prop-2-enylphenoxy)benzonitrile is C=CCc1ccccc1Oc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2-prop-2-enylphenoxy)benzonitrile?
The InChIKey is OQONRBICXFHKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO/c1-2-5-12-6-3-4-7-16(12)19-14-9-8-13(11-18)15(17)10-14/h2-4,6-10H,1,5H2.
What are the key properties of 2-chloro-4-(2-prop-2-enylphenoxy)benzonitrile?
2-chloro-4-(2-prop-2-enylphenoxy)benzonitrile has a molecular weight of 269.73 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-prop-2-enylphenoxy)benzonitrile is sourced from PubChem (CID 11492737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).