3-(3-cyanopropoxy)-1-benzofuran-2-carbonitrile

C13H10N2O2 — CID 57386345

IUPAC3-(3-cyanopropoxy)-1-benzofuran-2-carbonitrile
SMILESN#CCCCOc1c(C#N)oc2ccccc12
InChIInChI=1S/C13H10N2O2/c14-7-3-4-8-16-13-10-5-1-2-6-11(10)17-12(13)9-15/h1-2,5-6H,3-4,8H2
InChIKeyRPPDUDOWJPDOOI-UHFFFAOYSA-N
MW226.23 g/mol
LogP2.99
Rot. Bonds4

About 3-(3-cyanopropoxy)-1-benzofuran-2-carbonitrile

3-(3-cyanopropoxy)-1-benzofuran-2-carbonitrile (PubChem CID 57386345) has the molecular formula C13H10N2O2 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-(3-cyanopropoxy)-1-benzofuran-2-carbonitrile.

Molecular Properties

Compound Name3-(3-cyanopropoxy)-1-benzofuran-2-carbonitrile
PubChem CID57386345
Molecular FormulaC13H10N2O2
Molecular Weight226.23 g/mol
Exact Mass226.07
IUPAC Name3-(3-cyanopropoxy)-1-benzofuran-2-carbonitrile
SMILESN#CCCCOc1c(C#N)oc2ccccc12
InChIInChI=1S/C13H10N2O2/c14-7-3-4-8-16-13-10-5-1-2-6-11(10)17-12(13)9-15/h1-2,5-6H,3-4,8H2
InChIKeyRPPDUDOWJPDOOI-UHFFFAOYSA-N
XLogP2.99
TPSA69.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Benzofurancarbonitrile
CID 38950
3-(3-Methylbenzofuran-2-yl)-3-oxopropanenitrile
CID 21445141
3-(1-Benzofuran-2-yl)-3-oxopropanenitrile
CID 21232
2-Benzofurancarbonitrile, 4-methoxy-
CID 215270
Benzofuran-3-acetonitrile
CID 2769401
1-Benzofuran-3-yl acetate
CID 2769621
(E)-3-ethoxy-2-(3-methyl-1-benzofuran-2-carbonyl)prop-2-enenitrile
CID 44225226
3-Methoxy-1-benzofuran
CID 12377718
2-(1-Benzofuran-2-yl)acetonitrile
CID 15618732
3-Ethoxybenzofuran
CID 641369
1-Benzofuran-3-carbonitrile
CID 15743085
(2-Phenyl-1-benzofuran-3-yl) acetate
CID 387200

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanopropoxy)-1-benzofuran-2-carbonitrile?
The IUPAC name of 3-(3-cyanopropoxy)-1-benzofuran-2-carbonitrile (CID 57386345) is 3-(3-cyanopropoxy)-1-benzofuran-2-carbonitrile.
What is the SMILES notation for 3-(3-cyanopropoxy)-1-benzofuran-2-carbonitrile?
The canonical SMILES for 3-(3-cyanopropoxy)-1-benzofuran-2-carbonitrile is N#CCCCOc1c(C#N)oc2ccccc12.
What is the InChIKey of 3-(3-cyanopropoxy)-1-benzofuran-2-carbonitrile?
The InChIKey is RPPDUDOWJPDOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2/c14-7-3-4-8-16-13-10-5-1-2-6-11(10)17-12(13)9-15/h1-2,5-6H,3-4,8H2.
What are the key properties of 3-(3-cyanopropoxy)-1-benzofuran-2-carbonitrile?
3-(3-cyanopropoxy)-1-benzofuran-2-carbonitrile has a molecular weight of 226.23 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanopropoxy)-1-benzofuran-2-carbonitrile is sourced from PubChem (CID 57386345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).