2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methylpyran-4-ylidene]acetonitrile

C18H18N2O — CID 150687593

IUPAC2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methylpyran-4-ylidene]acetonitrile
SMILESCC1=C(C=Cc2ccc(N(C)C)cc2)C(=CC#N)C=CO1
InChIInChI=1S/C18H18N2O/c1-14-18(16(10-12-19)11-13-21-14)9-6-15-4-7-17(8-5-15)20(2)3/h4-11,13H,1-3H3
InChIKeyJJEQTDUZJYMBJJ-UHFFFAOYSA-N
MW278.36 g/mol
LogP4.03
Rot. Bonds3

About 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methylpyran-4-ylidene]acetonitrile

2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methylpyran-4-ylidene]acetonitrile (PubChem CID 150687593) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methylpyran-4-ylidene]acetonitrile.

Molecular Properties

Compound Name2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methylpyran-4-ylidene]acetonitrile
PubChem CID150687593
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methylpyran-4-ylidene]acetonitrile
SMILESCC1=C(C=Cc2ccc(N(C)C)cc2)C(=CC#N)C=CO1
InChIInChI=1S/C18H18N2O/c1-14-18(16(10-12-19)11-13-21-14)9-6-15-4-7-17(8-5-15)20(2)3/h4-11,13H,1-3H3
InChIKeyJJEQTDUZJYMBJJ-UHFFFAOYSA-N
XLogP4.03
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methylpyran-4-ylidene]acetonitrile?
The IUPAC name of 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methylpyran-4-ylidene]acetonitrile (CID 150687593) is 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methylpyran-4-ylidene]acetonitrile.
What is the SMILES notation for 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methylpyran-4-ylidene]acetonitrile?
The canonical SMILES for 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methylpyran-4-ylidene]acetonitrile is CC1=C(C=Cc2ccc(N(C)C)cc2)C(=CC#N)C=CO1.
What is the InChIKey of 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methylpyran-4-ylidene]acetonitrile?
The InChIKey is JJEQTDUZJYMBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-14-18(16(10-12-19)11-13-21-14)9-6-15-4-7-17(8-5-15)20(2)3/h4-11,13H,1-3H3.
What are the key properties of 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methylpyran-4-ylidene]acetonitrile?
2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methylpyran-4-ylidene]acetonitrile has a molecular weight of 278.36 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methylpyran-4-ylidene]acetonitrile is sourced from PubChem (CID 150687593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).