2-chloro-4-ethenoxybenzonitrile

C9H6ClNO — CID 130564228

IUPAC2-chloro-4-ethenoxybenzonitrile
SMILESC=COc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C9H6ClNO/c1-2-12-8-4-3-7(6-11)9(10)5-8/h2-5H,1H2
InChIKeyDNWKYVJUCRPAOW-UHFFFAOYSA-N
MW179.61 g/mol
LogP2.73
Rot. Bonds2

About 2-chloro-4-ethenoxybenzonitrile

2-chloro-4-ethenoxybenzonitrile (PubChem CID 130564228) has the molecular formula C9H6ClNO and a molecular weight of 179.61 g/mol. Its IUPAC name is 2-chloro-4-ethenoxybenzonitrile.

Molecular Properties

Compound Name2-chloro-4-ethenoxybenzonitrile
PubChem CID130564228
Molecular FormulaC9H6ClNO
Molecular Weight179.61 g/mol
Exact Mass179.01
IUPAC Name2-chloro-4-ethenoxybenzonitrile
SMILESC=COc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C9H6ClNO/c1-2-12-8-4-3-7(6-11)9(10)5-8/h2-5H,1H2
InChIKeyDNWKYVJUCRPAOW-UHFFFAOYSA-N
XLogP2.73
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.61
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4-ethenoxybenzene-1,2-dicarbonitrile
CID 45091107
(3-chloro-4-cyanophenyl) hypoiodite
CID 166981251
(3-chloro-4-cyanophenoxy)boronic acid
CID 142717961
4-(4-aminophenoxy)-2-chlorobenzonitrile
CID 62945049
2-chloro-4-(1-hydroxybut-3-en-2-yloxy)benzonitrile
CID 11390454
2-chloro-4-(2-prop-2-enylphenoxy)benzonitrile
CID 11492737
2-chloro-4-pent-4-ynoxybenzonitrile
CID 102674687
2-chloro-4-(2-hydroxyethoxy)benzonitrile
CID 62948337
4-[(4-aminophenyl)methoxy]-2-chlorobenzonitrile
CID 62945870
2-chloro-4-(2,4-dichlorophenoxy)benzonitrile
CID 21429570
(3-chloro-4-cyanophenyl) 4-prop-2-enylbenzoate
CID 70599863
2-chloro-4-[(Z)-3-chloro-2-methylprop-2-enoxy]benzonitrile
CID 106438469

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-ethenoxybenzonitrile?
The IUPAC name of 2-chloro-4-ethenoxybenzonitrile (CID 130564228) is 2-chloro-4-ethenoxybenzonitrile.
What is the SMILES notation for 2-chloro-4-ethenoxybenzonitrile?
The canonical SMILES for 2-chloro-4-ethenoxybenzonitrile is C=COc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-ethenoxybenzonitrile?
The InChIKey is DNWKYVJUCRPAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO/c1-2-12-8-4-3-7(6-11)9(10)5-8/h2-5H,1H2.
What are the key properties of 2-chloro-4-ethenoxybenzonitrile?
2-chloro-4-ethenoxybenzonitrile has a molecular weight of 179.61 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-ethenoxybenzonitrile is sourced from PubChem (CID 130564228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).