(5Z,7Z)-5-[(1Z)-buta-1,3-dienyl]-6-methyl-9-methylidene-4H-1,3-diazecine

C14H16N2 — CID 130294702

IUPAC(5Z,7Z)-5-[(1Z)-buta-1,3-dienyl]-6-methyl-9-methylidene-4H-1,3-diazecine
SMILESC=C/C=C\C1=C(C)\C=C/C(=C)/C=N\C=N/C1
InChIInChI=1S/C14H16N2/c1-4-5-6-14-10-16-11-15-9-12(2)7-8-13(14)3/h4-9,11H,1-2,10H2,3H3/b6-5-,8-7-,14-13-,15-9-,16-11-
InChIKeyXLPHFXATKQTPHS-PXLAKKDISA-N
MW212.30 g/mol
LogP3.27
Rot. Bonds2

About (5Z,7Z)-5-[(1Z)-buta-1,3-dienyl]-6-methyl-9-methylidene-4H-1,3-diazecine

(5Z,7Z)-5-[(1Z)-buta-1,3-dienyl]-6-methyl-9-methylidene-4H-1,3-diazecine (PubChem CID 130294702) has the molecular formula C14H16N2 and a molecular weight of 212.30 g/mol. Its IUPAC name is (5Z,7Z)-5-[(1Z)-buta-1,3-dienyl]-6-methyl-9-methylidene-4H-1,3-diazecine.

Molecular Properties

Compound Name(5Z,7Z)-5-[(1Z)-buta-1,3-dienyl]-6-methyl-9-methylidene-4H-1,3-diazecine
PubChem CID130294702
Molecular FormulaC14H16N2
Molecular Weight212.30 g/mol
Exact Mass212.13
IUPAC Name(5Z,7Z)-5-[(1Z)-buta-1,3-dienyl]-6-methyl-9-methylidene-4H-1,3-diazecine
SMILESC=C/C=C\C1=C(C)\C=C/C(=C)/C=N\C=N/C1
InChIInChI=1S/C14H16N2/c1-4-5-6-14-10-16-11-15-9-12(2)7-8-13(14)3/h4-9,11H,1-2,10H2,3H3/b6-5-,8-7-,14-13-,15-9-,16-11-
InChIKeyXLPHFXATKQTPHS-PXLAKKDISA-N
XLogP3.27
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z,7Z)-5-[(1Z)-buta-1,3-dienyl]-6-methyl-9-methylidene-4H-1,3-diazecine?
The IUPAC name of (5Z,7Z)-5-[(1Z)-buta-1,3-dienyl]-6-methyl-9-methylidene-4H-1,3-diazecine (CID 130294702) is (5Z,7Z)-5-[(1Z)-buta-1,3-dienyl]-6-methyl-9-methylidene-4H-1,3-diazecine.
What is the SMILES notation for (5Z,7Z)-5-[(1Z)-buta-1,3-dienyl]-6-methyl-9-methylidene-4H-1,3-diazecine?
The canonical SMILES for (5Z,7Z)-5-[(1Z)-buta-1,3-dienyl]-6-methyl-9-methylidene-4H-1,3-diazecine is C=C/C=C\C1=C(C)\C=C/C(=C)/C=N\C=N/C1.
What is the InChIKey of (5Z,7Z)-5-[(1Z)-buta-1,3-dienyl]-6-methyl-9-methylidene-4H-1,3-diazecine?
The InChIKey is XLPHFXATKQTPHS-PXLAKKDISA-N. The full InChI is InChI=1S/C14H16N2/c1-4-5-6-14-10-16-11-15-9-12(2)7-8-13(14)3/h4-9,11H,1-2,10H2,3H3/b6-5-,8-7-,14-13-,15-9-,16-11-.
What are the key properties of (5Z,7Z)-5-[(1Z)-buta-1,3-dienyl]-6-methyl-9-methylidene-4H-1,3-diazecine?
(5Z,7Z)-5-[(1Z)-buta-1,3-dienyl]-6-methyl-9-methylidene-4H-1,3-diazecine has a molecular weight of 212.30 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7Z)-5-[(1Z)-buta-1,3-dienyl]-6-methyl-9-methylidene-4H-1,3-diazecine is sourced from PubChem (CID 130294702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).