2-[[5-(ethoxymethylidene)-2,6,7,8-tetrahydro-1H-cyclopenta[b]chromen-3-yl]methylidene]propanedinitrile

C19H18N2O2 — CID 3396092

IUPAC2-[[5-(ethoxymethylidene)-2,6,7,8-tetrahydro-1H-cyclopenta[b]chromen-3-yl]methylidene]propanedinitrile
SMILESCCOC=C1CCCC2=C1OC1=C(C=C(C#N)C#N)CCC1=C2
InChIInChI=1S/C19H18N2O2/c1-2-22-12-17-5-3-4-14-9-16-7-6-15(8-13(10-20)11-21)18(16)23-19(14)17/h8-9,12H,2-7H2,1H3
InChIKeyHVACZJGIASBLQW-UHFFFAOYSA-N
MW306.37 g/mol
LogP4.32
Rot. Bonds3

About 2-[[5-(ethoxymethylidene)-2,6,7,8-tetrahydro-1H-cyclopenta[b]chromen-3-yl]methylidene]propanedinitrile

2-[[5-(ethoxymethylidene)-2,6,7,8-tetrahydro-1H-cyclopenta[b]chromen-3-yl]methylidene]propanedinitrile (PubChem CID 3396092) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-[[5-(ethoxymethylidene)-2,6,7,8-tetrahydro-1H-cyclopenta[b]chromen-3-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-(ethoxymethylidene)-2,6,7,8-tetrahydro-1H-cyclopenta[b]chromen-3-yl]methylidene]propanedinitrile
PubChem CID3396092
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name2-[[5-(ethoxymethylidene)-2,6,7,8-tetrahydro-1H-cyclopenta[b]chromen-3-yl]methylidene]propanedinitrile
SMILESCCOC=C1CCCC2=C1OC1=C(C=C(C#N)C#N)CCC1=C2
InChIInChI=1S/C19H18N2O2/c1-2-22-12-17-5-3-4-14-9-16-7-6-15(8-13(10-20)11-21)18(16)23-19(14)17/h8-9,12H,2-7H2,1H3
InChIKeyHVACZJGIASBLQW-UHFFFAOYSA-N
XLogP4.32
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(ethoxymethylidene)-2,6,7,8-tetrahydro-1H-cyclopenta[b]chromen-3-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-(ethoxymethylidene)-2,6,7,8-tetrahydro-1H-cyclopenta[b]chromen-3-yl]methylidene]propanedinitrile (CID 3396092) is 2-[[5-(ethoxymethylidene)-2,6,7,8-tetrahydro-1H-cyclopenta[b]chromen-3-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-(ethoxymethylidene)-2,6,7,8-tetrahydro-1H-cyclopenta[b]chromen-3-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-(ethoxymethylidene)-2,6,7,8-tetrahydro-1H-cyclopenta[b]chromen-3-yl]methylidene]propanedinitrile is CCOC=C1CCCC2=C1OC1=C(C=C(C#N)C#N)CCC1=C2.
What is the InChIKey of 2-[[5-(ethoxymethylidene)-2,6,7,8-tetrahydro-1H-cyclopenta[b]chromen-3-yl]methylidene]propanedinitrile?
The InChIKey is HVACZJGIASBLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-2-22-12-17-5-3-4-14-9-16-7-6-15(8-13(10-20)11-21)18(16)23-19(14)17/h8-9,12H,2-7H2,1H3.
What are the key properties of 2-[[5-(ethoxymethylidene)-2,6,7,8-tetrahydro-1H-cyclopenta[b]chromen-3-yl]methylidene]propanedinitrile?
2-[[5-(ethoxymethylidene)-2,6,7,8-tetrahydro-1H-cyclopenta[b]chromen-3-yl]methylidene]propanedinitrile has a molecular weight of 306.37 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(ethoxymethylidene)-2,6,7,8-tetrahydro-1H-cyclopenta[b]chromen-3-yl]methylidene]propanedinitrile is sourced from PubChem (CID 3396092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).