2-(1-diphenylphosphanylpropylidene)propanedinitrile

C18H15N2P — CID 12557470

IUPAC2-(1-diphenylphosphanylpropylidene)propanedinitrile
SMILESCCC(=C(C#N)C#N)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H15N2P/c1-2-18(15(13-19)14-20)21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12H,2H2,1H3
InChIKeyMGAOBDFBSHVELY-UHFFFAOYSA-N
MW290.31 g/mol
LogP3.83
Rot. Bonds4

About 2-(1-diphenylphosphanylpropylidene)propanedinitrile

2-(1-diphenylphosphanylpropylidene)propanedinitrile (PubChem CID 12557470) has the molecular formula C18H15N2P and a molecular weight of 290.31 g/mol. Its IUPAC name is 2-(1-diphenylphosphanylpropylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1-diphenylphosphanylpropylidene)propanedinitrile
PubChem CID12557470
Molecular FormulaC18H15N2P
Molecular Weight290.31 g/mol
Exact Mass290.10
IUPAC Name2-(1-diphenylphosphanylpropylidene)propanedinitrile
SMILESCCC(=C(C#N)C#N)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H15N2P/c1-2-18(15(13-19)14-20)21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12H,2H2,1H3
InChIKeyMGAOBDFBSHVELY-UHFFFAOYSA-N
XLogP3.83
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenylhexan-3-ylidene)propanedinitrile
CID 101138983
2-[(E)-1-phenylpent-1-en-3-ylidene]propanedinitrile
CID 102042134
2-[2-(diphenyl-λ5-phosphanylidyne)-1-phenylethylidene]propanedinitrile
CID 174368817
1-diphenylphosphanylbut-1-enyl(diphenyl)phosphane
CID 87086288
hexa-3,5-dien-3-yl(diphenyl)phosphane
CID 123633252
1-diphenylphosphanylethenyl(diphenyl)phosphane;hexane
CID 131733424
1-[2-cyanoethyl(phenyl)phosphanyl]propane-1-sulfonic acid
CID 20520065
2-ethyl-3-phenylsulfanylbut-2-enenitrile
CID 139616080
2-(1-ethoxy-2-phenylethylidene)propanedinitrile
CID 11401590
buta-2,3-dien-2-yl(diphenyl)phosphane
CID 23270104
1,3-bis(diphenylphosphanyl)propane-1,3-dione
CID 13144216
[(Z)-5-(cyclopropylmethyl)oct-4-en-4-yl]-diphenylphosphane
CID 23660273

Frequently Asked Questions

What is the IUPAC name of 2-(1-diphenylphosphanylpropylidene)propanedinitrile?
The IUPAC name of 2-(1-diphenylphosphanylpropylidene)propanedinitrile (CID 12557470) is 2-(1-diphenylphosphanylpropylidene)propanedinitrile.
What is the SMILES notation for 2-(1-diphenylphosphanylpropylidene)propanedinitrile?
The canonical SMILES for 2-(1-diphenylphosphanylpropylidene)propanedinitrile is CCC(=C(C#N)C#N)P(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(1-diphenylphosphanylpropylidene)propanedinitrile?
The InChIKey is MGAOBDFBSHVELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N2P/c1-2-18(15(13-19)14-20)21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12H,2H2,1H3.
What are the key properties of 2-(1-diphenylphosphanylpropylidene)propanedinitrile?
2-(1-diphenylphosphanylpropylidene)propanedinitrile has a molecular weight of 290.31 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-diphenylphosphanylpropylidene)propanedinitrile is sourced from PubChem (CID 12557470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).