2-[[7-(diethylamino)-2-iminochromen-3-yl]-(1,3-dioxoisoindol-2-yl)methylidene]propanedinitrile

C25H19N5O3 — CID 102054566

IUPAC2-[[7-(diethylamino)-2-iminochromen-3-yl]-(1,3-dioxoisoindol-2-yl)methylidene]propanedinitrile
SMILES[H]/N=c1\oc2cc(N(CC)CC)ccc2cc1C(=C(C#N)C#N)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H19N5O3/c1-3-29(4-2)17-10-9-15-11-20(23(28)33-21(15)12-17)22(16(13-26)14-27)30-24(31)18-7-5-6-8-19(18)25(30)32/h5-12,28H,3-4H2,1-2H3/b28-23-
InChIKeyQOUDFMPAQPLCNK-NFFVHWSESA-N
MW437.46 g/mol
LogP3.81
Rot. Bonds5

About 2-[[7-(diethylamino)-2-iminochromen-3-yl]-(1,3-dioxoisoindol-2-yl)methylidene]propanedinitrile

2-[[7-(diethylamino)-2-iminochromen-3-yl]-(1,3-dioxoisoindol-2-yl)methylidene]propanedinitrile (PubChem CID 102054566) has the molecular formula C25H19N5O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is 2-[[7-(diethylamino)-2-iminochromen-3-yl]-(1,3-dioxoisoindol-2-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[7-(diethylamino)-2-iminochromen-3-yl]-(1,3-dioxoisoindol-2-yl)methylidene]propanedinitrile
PubChem CID102054566
Molecular FormulaC25H19N5O3
Molecular Weight437.46 g/mol
Exact Mass437.15
IUPAC Name2-[[7-(diethylamino)-2-iminochromen-3-yl]-(1,3-dioxoisoindol-2-yl)methylidene]propanedinitrile
SMILES[H]/N=c1\oc2cc(N(CC)CC)ccc2cc1C(=C(C#N)C#N)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H19N5O3/c1-3-29(4-2)17-10-9-15-11-20(23(28)33-21(15)12-17)22(16(13-26)14-27)30-24(31)18-7-5-6-8-19(18)25(30)32/h5-12,28H,3-4H2,1-2H3/b28-23-
InChIKeyQOUDFMPAQPLCNK-NFFVHWSESA-N
XLogP3.81
TPSA125.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(diethylamino)-2-iminochromen-3-yl]-(1,3-dioxoisoindol-2-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[[7-(diethylamino)-2-iminochromen-3-yl]-(1,3-dioxoisoindol-2-yl)methylidene]propanedinitrile (CID 102054566) is 2-[[7-(diethylamino)-2-iminochromen-3-yl]-(1,3-dioxoisoindol-2-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[[7-(diethylamino)-2-iminochromen-3-yl]-(1,3-dioxoisoindol-2-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[[7-(diethylamino)-2-iminochromen-3-yl]-(1,3-dioxoisoindol-2-yl)methylidene]propanedinitrile is [H]/N=c1\oc2cc(N(CC)CC)ccc2cc1C(=C(C#N)C#N)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[[7-(diethylamino)-2-iminochromen-3-yl]-(1,3-dioxoisoindol-2-yl)methylidene]propanedinitrile?
The InChIKey is QOUDFMPAQPLCNK-NFFVHWSESA-N. The full InChI is InChI=1S/C25H19N5O3/c1-3-29(4-2)17-10-9-15-11-20(23(28)33-21(15)12-17)22(16(13-26)14-27)30-24(31)18-7-5-6-8-19(18)25(30)32/h5-12,28H,3-4H2,1-2H3/b28-23-.
What are the key properties of 2-[[7-(diethylamino)-2-iminochromen-3-yl]-(1,3-dioxoisoindol-2-yl)methylidene]propanedinitrile?
2-[[7-(diethylamino)-2-iminochromen-3-yl]-(1,3-dioxoisoindol-2-yl)methylidene]propanedinitrile has a molecular weight of 437.46 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(diethylamino)-2-iminochromen-3-yl]-(1,3-dioxoisoindol-2-yl)methylidene]propanedinitrile is sourced from PubChem (CID 102054566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).