2-[(4-oxo-8-prop-2-enylchromen-3-yl)methylidene]propanedinitrile

C16H10N2O2 — CID 177499591

IUPAC2-[(4-oxo-8-prop-2-enylchromen-3-yl)methylidene]propanedinitrile
SMILESC=CCc1cccc2c(=O)c(C=C(C#N)C#N)coc12
InChIInChI=1S/C16H10N2O2/c1-2-4-12-5-3-6-14-15(19)13(10-20-16(12)14)7-11(8-17)9-18/h2-3,5-7,10H,1,4H2
InChIKeyRXXGMHYKNNJVJI-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.95
Rot. Bonds3

About 2-[(4-oxo-8-prop-2-enylchromen-3-yl)methylidene]propanedinitrile

2-[(4-oxo-8-prop-2-enylchromen-3-yl)methylidene]propanedinitrile (PubChem CID 177499591) has the molecular formula C16H10N2O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-[(4-oxo-8-prop-2-enylchromen-3-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-oxo-8-prop-2-enylchromen-3-yl)methylidene]propanedinitrile
PubChem CID177499591
Molecular FormulaC16H10N2O2
Molecular Weight262.27 g/mol
Exact Mass262.07
IUPAC Name2-[(4-oxo-8-prop-2-enylchromen-3-yl)methylidene]propanedinitrile
SMILESC=CCc1cccc2c(=O)c(C=C(C#N)C#N)coc12
InChIInChI=1S/C16H10N2O2/c1-2-4-12-5-3-6-14-15(19)13(10-20-16(12)14)7-11(8-17)9-18/h2-3,5-7,10H,1,4H2
InChIKeyRXXGMHYKNNJVJI-UHFFFAOYSA-N
XLogP2.95
TPSA77.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(2,2-dicyanoethenyl)-4,6-dioxopyrano[3,2-g]chromen-7-yl]methylidene]propanedinitrile
CID 71763219
4-prop-2-enyl-1,3-benzodioxol-2-one
CID 140551297
4-prop-2-enylxanthen-9-one
CID 19102968
2,6-bis(prop-2-enyl)benzonitrile
CID 67300787
3,4-dimethyl-5-prop-2-enylxanthen-9-one
CID 59287844
3-hydroxy-2-(4-methylphenyl)-8-prop-2-enylchromen-4-one
CID 10957288
2-[(7-ethenyl-1-ethylindol-3-yl)methylidene]propanedinitrile
CID 146205345
formaldehyde;1-prop-2-enylnaphthalene
CID 69326534
5-prop-2-enylnaphthalen-1-ol
CID 139534699
2-[2,3-bis(prop-2-enyl)anilino]ethene-1,1,2-tricarbonitrile
CID 19972270
7-prop-2-enyl-1-benzofuran
CID 130133071
2-[(2-hydroxyphenyl)methylidene]propanedinitrile
CID 23409

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-8-prop-2-enylchromen-3-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(4-oxo-8-prop-2-enylchromen-3-yl)methylidene]propanedinitrile (CID 177499591) is 2-[(4-oxo-8-prop-2-enylchromen-3-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-oxo-8-prop-2-enylchromen-3-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-oxo-8-prop-2-enylchromen-3-yl)methylidene]propanedinitrile is C=CCc1cccc2c(=O)c(C=C(C#N)C#N)coc12.
What is the InChIKey of 2-[(4-oxo-8-prop-2-enylchromen-3-yl)methylidene]propanedinitrile?
The InChIKey is RXXGMHYKNNJVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O2/c1-2-4-12-5-3-6-14-15(19)13(10-20-16(12)14)7-11(8-17)9-18/h2-3,5-7,10H,1,4H2.
What are the key properties of 2-[(4-oxo-8-prop-2-enylchromen-3-yl)methylidene]propanedinitrile?
2-[(4-oxo-8-prop-2-enylchromen-3-yl)methylidene]propanedinitrile has a molecular weight of 262.27 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-8-prop-2-enylchromen-3-yl)methylidene]propanedinitrile is sourced from PubChem (CID 177499591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).