2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methylidene]propanedinitrile

C15H14N2O2 — CID 88766996

IUPAC2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methylidene]propanedinitrile
SMILESC=C(C)c1c(OC)cc(C=C(C#N)C#N)cc1OC
InChIInChI=1S/C15H14N2O2/c1-10(2)15-13(18-3)6-11(7-14(15)19-4)5-12(8-16)9-17/h5-7H,1H2,2-4H3
InChIKeyPDMMOQQIEWLSIY-UHFFFAOYSA-N
MW254.29 g/mol
LogP3.17
Rot. Bonds4

About 2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methylidene]propanedinitrile

2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methylidene]propanedinitrile (PubChem CID 88766996) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methylidene]propanedinitrile
PubChem CID88766996
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methylidene]propanedinitrile
SMILESC=C(C)c1c(OC)cc(C=C(C#N)C#N)cc1OC
InChIInChI=1S/C15H14N2O2/c1-10(2)15-13(18-3)6-11(7-14(15)19-4)5-12(8-16)9-17/h5-7H,1H2,2-4H3
InChIKeyPDMMOQQIEWLSIY-UHFFFAOYSA-N
XLogP3.17
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[5-(2,2-dicyanoethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methylidene]propanedinitrile
CID 10739616
2-[[4-(2-ethenoxyethoxy)-3,5-dimethoxyphenyl]methylidene]propanedinitrile
CID 102063982
2-[[3,5-bis(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile
CID 100969781
3-amino-2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methyl]prop-2-enenitrile
CID 70568921
2-[(3-methoxy-4-methylsulfanylphenyl)methylidene]propanedinitrile
CID 47474991
2-[[4-(1-hydroxyethyl)-3-methoxyphenyl]methylidene]propanedinitrile
CID 89208236
2-[(3-iodo-4-methoxyphenyl)methylidene]propanedinitrile
CID 21208866
2-[(3-tert-butyl-4-methoxyphenyl)methylidene]propanedinitrile
CID 4191127
2-[[3,5-bis(ethenyl)phenyl]methylidene]propanedinitrile
CID 155672171
2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063
[4-(2,2-dicyanoethenyl)phenyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19211686
2-[[4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methoxyphenyl]ethenyl]phenyl]methylidene]propanedinitrile
CID 132603553

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methylidene]propanedinitrile?
The IUPAC name of 2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methylidene]propanedinitrile (CID 88766996) is 2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methylidene]propanedinitrile is C=C(C)c1c(OC)cc(C=C(C#N)C#N)cc1OC.
What is the InChIKey of 2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methylidene]propanedinitrile?
The InChIKey is PDMMOQQIEWLSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-10(2)15-13(18-3)6-11(7-14(15)19-4)5-12(8-16)9-17/h5-7H,1H2,2-4H3.
What are the key properties of 2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methylidene]propanedinitrile?
2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methylidene]propanedinitrile has a molecular weight of 254.29 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methylidene]propanedinitrile is sourced from PubChem (CID 88766996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).