2-[[7-(diethylamino)-4-oxofuro[3,2-c]chromen-2-yl]methylidene]propanedinitrile

C19H15N3O3 — CID 91742424

IUPAC2-[[7-(diethylamino)-4-oxofuro[3,2-c]chromen-2-yl]methylidene]propanedinitrile
SMILESCCN(CC)c1ccc2c(c1)oc(=O)c1cc(C=C(C#N)C#N)oc12
InChIInChI=1S/C19H15N3O3/c1-3-22(4-2)13-5-6-15-17(8-13)25-19(23)16-9-14(24-18(15)16)7-12(10-20)11-21/h5-9H,3-4H2,1-2H3
InChIKeyXUIGWZONQVPHIA-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.82
Rot. Bonds4

About 2-[[7-(diethylamino)-4-oxofuro[3,2-c]chromen-2-yl]methylidene]propanedinitrile

2-[[7-(diethylamino)-4-oxofuro[3,2-c]chromen-2-yl]methylidene]propanedinitrile (PubChem CID 91742424) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 2-[[7-(diethylamino)-4-oxofuro[3,2-c]chromen-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[7-(diethylamino)-4-oxofuro[3,2-c]chromen-2-yl]methylidene]propanedinitrile
PubChem CID91742424
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Name2-[[7-(diethylamino)-4-oxofuro[3,2-c]chromen-2-yl]methylidene]propanedinitrile
SMILESCCN(CC)c1ccc2c(c1)oc(=O)c1cc(C=C(C#N)C#N)oc12
InChIInChI=1S/C19H15N3O3/c1-3-22(4-2)13-5-6-15-17(8-13)25-19(23)16-9-14(24-18(15)16)7-12(10-20)11-21/h5-9H,3-4H2,1-2H3
InChIKeyXUIGWZONQVPHIA-UHFFFAOYSA-N
XLogP3.82
TPSA94.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(diethylamino)-4-oxofuro[3,2-c]chromen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[7-(diethylamino)-4-oxofuro[3,2-c]chromen-2-yl]methylidene]propanedinitrile (CID 91742424) is 2-[[7-(diethylamino)-4-oxofuro[3,2-c]chromen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[7-(diethylamino)-4-oxofuro[3,2-c]chromen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[7-(diethylamino)-4-oxofuro[3,2-c]chromen-2-yl]methylidene]propanedinitrile is CCN(CC)c1ccc2c(c1)oc(=O)c1cc(C=C(C#N)C#N)oc12.
What is the InChIKey of 2-[[7-(diethylamino)-4-oxofuro[3,2-c]chromen-2-yl]methylidene]propanedinitrile?
The InChIKey is XUIGWZONQVPHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3/c1-3-22(4-2)13-5-6-15-17(8-13)25-19(23)16-9-14(24-18(15)16)7-12(10-20)11-21/h5-9H,3-4H2,1-2H3.
What are the key properties of 2-[[7-(diethylamino)-4-oxofuro[3,2-c]chromen-2-yl]methylidene]propanedinitrile?
2-[[7-(diethylamino)-4-oxofuro[3,2-c]chromen-2-yl]methylidene]propanedinitrile has a molecular weight of 333.35 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(diethylamino)-4-oxofuro[3,2-c]chromen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 91742424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).