(3Z)-6-[3-(aminomethyl)-4-ethenyl-3,6-dihydro-2H-pyran-5-yl]-2,5-dimethylidenehepta-3,6-dienenitrile

C17H20N2O — CID 171496652

IUPAC(3Z)-6-[3-(aminomethyl)-4-ethenyl-3,6-dihydro-2H-pyran-5-yl]-2,5-dimethylidenehepta-3,6-dienenitrile
SMILESC=CC1=C(C(=C)C(=C)/C=C\C(=C)C#N)COCC1CN
InChIInChI=1S/C17H20N2O/c1-5-16-15(9-19)10-20-11-17(16)14(4)13(3)7-6-12(2)8-18/h5-7,15H,1-4,9-11,19H2/b7-6-
InChIKeyCULVISTVBPGNHS-SREVYHEPSA-N
MW268.36 g/mol
LogP2.82
Rot. Bonds6

About (3Z)-6-[3-(aminomethyl)-4-ethenyl-3,6-dihydro-2H-pyran-5-yl]-2,5-dimethylidenehepta-3,6-dienenitrile

(3Z)-6-[3-(aminomethyl)-4-ethenyl-3,6-dihydro-2H-pyran-5-yl]-2,5-dimethylidenehepta-3,6-dienenitrile (PubChem CID 171496652) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is (3Z)-6-[3-(aminomethyl)-4-ethenyl-3,6-dihydro-2H-pyran-5-yl]-2,5-dimethylidenehepta-3,6-dienenitrile.

Molecular Properties

Compound Name(3Z)-6-[3-(aminomethyl)-4-ethenyl-3,6-dihydro-2H-pyran-5-yl]-2,5-dimethylidenehepta-3,6-dienenitrile
PubChem CID171496652
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name(3Z)-6-[3-(aminomethyl)-4-ethenyl-3,6-dihydro-2H-pyran-5-yl]-2,5-dimethylidenehepta-3,6-dienenitrile
SMILESC=CC1=C(C(=C)C(=C)/C=C\C(=C)C#N)COCC1CN
InChIInChI=1S/C17H20N2O/c1-5-16-15(9-19)10-20-11-17(16)14(4)13(3)7-6-12(2)8-18/h5-7,15H,1-4,9-11,19H2/b7-6-
InChIKeyCULVISTVBPGNHS-SREVYHEPSA-N
XLogP2.82
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-ethenyl-5-[(4Z)-6-fluoro-3-methylidenehepta-1,4,6-trien-2-yl]-3,6-dihydro-2H-pyran-3-yl]methanamine
CID 171496742
(3Z)-6-(4-ethenyl-3,6-dihydro-2H-pyran-5-yl)-2,5-dimethylidenehepta-3,6-dienenitrile;methanamine
CID 171496758

Frequently Asked Questions

What is the IUPAC name of (3Z)-6-[3-(aminomethyl)-4-ethenyl-3,6-dihydro-2H-pyran-5-yl]-2,5-dimethylidenehepta-3,6-dienenitrile?
The IUPAC name of (3Z)-6-[3-(aminomethyl)-4-ethenyl-3,6-dihydro-2H-pyran-5-yl]-2,5-dimethylidenehepta-3,6-dienenitrile (CID 171496652) is (3Z)-6-[3-(aminomethyl)-4-ethenyl-3,6-dihydro-2H-pyran-5-yl]-2,5-dimethylidenehepta-3,6-dienenitrile.
What is the SMILES notation for (3Z)-6-[3-(aminomethyl)-4-ethenyl-3,6-dihydro-2H-pyran-5-yl]-2,5-dimethylidenehepta-3,6-dienenitrile?
The canonical SMILES for (3Z)-6-[3-(aminomethyl)-4-ethenyl-3,6-dihydro-2H-pyran-5-yl]-2,5-dimethylidenehepta-3,6-dienenitrile is C=CC1=C(C(=C)C(=C)/C=C\C(=C)C#N)COCC1CN.
What is the InChIKey of (3Z)-6-[3-(aminomethyl)-4-ethenyl-3,6-dihydro-2H-pyran-5-yl]-2,5-dimethylidenehepta-3,6-dienenitrile?
The InChIKey is CULVISTVBPGNHS-SREVYHEPSA-N. The full InChI is InChI=1S/C17H20N2O/c1-5-16-15(9-19)10-20-11-17(16)14(4)13(3)7-6-12(2)8-18/h5-7,15H,1-4,9-11,19H2/b7-6-.
What are the key properties of (3Z)-6-[3-(aminomethyl)-4-ethenyl-3,6-dihydro-2H-pyran-5-yl]-2,5-dimethylidenehepta-3,6-dienenitrile?
(3Z)-6-[3-(aminomethyl)-4-ethenyl-3,6-dihydro-2H-pyran-5-yl]-2,5-dimethylidenehepta-3,6-dienenitrile has a molecular weight of 268.36 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-[3-(aminomethyl)-4-ethenyl-3,6-dihydro-2H-pyran-5-yl]-2,5-dimethylidenehepta-3,6-dienenitrile is sourced from PubChem (CID 171496652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).