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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(diethylamino)-2-imino-N-[(1S)-1-(4-methylphenyl)ethyl]chromene-3-carboxamide
CID 40621529
N-(4-acetylphenyl)-7-(diethylamino)-2-iminochromene-3-carboxamide
CID 17373653
1-[2-imino-7-(N-phenylanilino)chromen-3-yl]ethanone
CID 22964612
N-[3-cyano-5-(ethylcarbamoyl)-4-methylthiophen-2-yl]-7-(diethylamino)-2-iminochromene-3-carboxamide
CID 19289119
7-(diethylamino)-2-oxochromene-3-carbonyl iodide
CID 163528355
7-(diethylamino)chromen-2-one;2-methylidenepropanedinitrile
CID 175090342
4-[7-(diethylamino)-2-oxochromen-3-yl]benzonitrile
CID 19090609
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
7-(diethylamino)chromen-2-one;formonitrile
CID 134347975
propan-2-yl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]thiophene-3-carboxylate
CID 19289072
3-[[3-(1H-benzimidazol-2-yl)-2-iminochromen-7-yl]-ethylamino]propanoic acid
CID 10959752
ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 19289096

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).