3-chloro-3-(5-ethylfuran-2-yl)prop-2-enenitrile

C9H8ClNO — CID 79095316

IUPAC3-chloro-3-(5-ethylfuran-2-yl)prop-2-enenitrile
SMILESCCc1ccc(C(Cl)=CC#N)o1
InChIInChI=1S/C9H8ClNO/c1-2-7-3-4-9(12-7)8(10)5-6-11/h3-5H,2H2,1H3
InChIKeyYNZRCCZPCSXBAG-UHFFFAOYSA-N
MW181.62 g/mol
LogP2.95
Rot. Bonds2

About 3-chloro-3-(5-ethylfuran-2-yl)prop-2-enenitrile

3-chloro-3-(5-ethylfuran-2-yl)prop-2-enenitrile (PubChem CID 79095316) has the molecular formula C9H8ClNO and a molecular weight of 181.62 g/mol. Its IUPAC name is 3-chloro-3-(5-ethylfuran-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-chloro-3-(5-ethylfuran-2-yl)prop-2-enenitrile
PubChem CID79095316
Molecular FormulaC9H8ClNO
Molecular Weight181.62 g/mol
Exact Mass181.03
IUPAC Name3-chloro-3-(5-ethylfuran-2-yl)prop-2-enenitrile
SMILESCCc1ccc(C(Cl)=CC#N)o1
InChIInChI=1S/C9H8ClNO/c1-2-7-3-4-9(12-7)8(10)5-6-11/h3-5H,2H2,1H3
InChIKeyYNZRCCZPCSXBAG-UHFFFAOYSA-N
XLogP2.95
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Ethyl-5-methylfuran
CID 74346
5-Methyl-2-furonitrile
CID 642108
ST020790
CID 342600
2-Methyl-5-propylfuran
CID 5191689
2,5-Diethylfuran
CID 6428556
2-Butyl-5-methylfuran
CID 3333144
Furan, 2-methyl-5-(1-methylethenyl)-
CID 10975477
2-Ethyl-5-vinylfuran
CID 11137159
2-[5-(Cyanomethyl)-2-furyl]ethanenitrile
CID 1523235
2-(5-Methylfuran-2-yl)acetonitrile
CID 11126236
5-Propylpyromuconitrile
CID 12141605
Furan, 2,5-bis(chloromethyl)-
CID 12307674

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-(5-ethylfuran-2-yl)prop-2-enenitrile?
The IUPAC name of 3-chloro-3-(5-ethylfuran-2-yl)prop-2-enenitrile (CID 79095316) is 3-chloro-3-(5-ethylfuran-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-chloro-3-(5-ethylfuran-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-chloro-3-(5-ethylfuran-2-yl)prop-2-enenitrile is CCc1ccc(C(Cl)=CC#N)o1.
What is the InChIKey of 3-chloro-3-(5-ethylfuran-2-yl)prop-2-enenitrile?
The InChIKey is YNZRCCZPCSXBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO/c1-2-7-3-4-9(12-7)8(10)5-6-11/h3-5H,2H2,1H3.
What are the key properties of 3-chloro-3-(5-ethylfuran-2-yl)prop-2-enenitrile?
3-chloro-3-(5-ethylfuran-2-yl)prop-2-enenitrile has a molecular weight of 181.62 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(5-ethylfuran-2-yl)prop-2-enenitrile is sourced from PubChem (CID 79095316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).