7-(diethylamino)chromen-2-one;2-methylidenepropanedinitrile

C17H17N3O2 — CID 175090342

IUPAC7-(diethylamino)chromen-2-one;2-methylidenepropanedinitrile
SMILESC=C(C#N)C#N.CCN(CC)c1ccc2ccc(=O)oc2c1
InChIInChI=1S/C13H15NO2.C4H2N2/c1-3-14(4-2)11-7-5-10-6-8-13(15)16-12(10)9-11;1-4(2-5)3-6/h5-9H,3-4H2,1-2H3;1H2
InChIKeyTUCCEINOGASUSD-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.23
Rot. Bonds3

About 7-(diethylamino)chromen-2-one;2-methylidenepropanedinitrile

7-(diethylamino)chromen-2-one;2-methylidenepropanedinitrile (PubChem CID 175090342) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 7-(diethylamino)chromen-2-one;2-methylidenepropanedinitrile.

Molecular Properties

Compound Name7-(diethylamino)chromen-2-one;2-methylidenepropanedinitrile
PubChem CID175090342
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name7-(diethylamino)chromen-2-one;2-methylidenepropanedinitrile
SMILESC=C(C#N)C#N.CCN(CC)c1ccc2ccc(=O)oc2c1
InChIInChI=1S/C13H15NO2.C4H2N2/c1-3-14(4-2)11-7-5-10-6-8-13(15)16-12(10)9-11;1-4(2-5)3-6/h5-9H,3-4H2,1-2H3;1H2
InChIKeyTUCCEINOGASUSD-UHFFFAOYSA-N
XLogP3.23
TPSA81.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(diethylamino)chromen-2-one;formonitrile
CID 134347975
7-[ethyl(methyl)amino]chromen-2-one
CID 154538334
7-(diethoxyamino)chromen-2-one
CID 141287948
7-[2-hydroxyethyl(methyl)amino]chromen-2-one
CID 87789363
4-[7-(diethylamino)-2-oxochromen-3-yl]benzonitrile
CID 19090609
N-(4-cyanophenyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 5177672
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
7-(diethylamino)-3-(dimethylamino)chromen-2-one
CID 71412900
7-(diethylamino)-2-oxochromene-3-carbonyl iodide
CID 163528355
7-(diethylamino)-5-methylchromen-2-one
CID 164804520
[7-(diethylamino)-2-oxochromen-3-yl] prop-2-enoate
CID 150284417
8-(diethylamino)-4-methyl-2-oxochromeno[2,3-b]pyridine-3-carbonitrile
CID 58473441

Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)chromen-2-one;2-methylidenepropanedinitrile?
The IUPAC name of 7-(diethylamino)chromen-2-one;2-methylidenepropanedinitrile (CID 175090342) is 7-(diethylamino)chromen-2-one;2-methylidenepropanedinitrile.
What is the SMILES notation for 7-(diethylamino)chromen-2-one;2-methylidenepropanedinitrile?
The canonical SMILES for 7-(diethylamino)chromen-2-one;2-methylidenepropanedinitrile is C=C(C#N)C#N.CCN(CC)c1ccc2ccc(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)chromen-2-one;2-methylidenepropanedinitrile?
The InChIKey is TUCCEINOGASUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2.C4H2N2/c1-3-14(4-2)11-7-5-10-6-8-13(15)16-12(10)9-11;1-4(2-5)3-6/h5-9H,3-4H2,1-2H3;1H2.
What are the key properties of 7-(diethylamino)chromen-2-one;2-methylidenepropanedinitrile?
7-(diethylamino)chromen-2-one;2-methylidenepropanedinitrile has a molecular weight of 295.34 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)chromen-2-one;2-methylidenepropanedinitrile is sourced from PubChem (CID 175090342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).