(3Z)-8-chloro-3-(1-chloroethylidene)-2,2-dimethylnona-5,6,8-trienenitrile

C13H15Cl2N — CID 130328805

IUPAC(3Z)-8-chloro-3-(1-chloroethylidene)-2,2-dimethylnona-5,6,8-trienenitrile
SMILESC=C(Cl)C=C=CC/C(=C(\C)Cl)C(C)(C)C#N
InChIInChI=1S/C13H15Cl2N/c1-10(14)7-5-6-8-12(11(2)15)13(3,4)9-16/h6-7H,1,8H2,2-4H3/b12-11-
InChIKeyTYOBUDXSGJZCFO-QXMHVHEDSA-N
MW256.18 g/mol
LogP4.90
Rot. Bonds4

About (3Z)-8-chloro-3-(1-chloroethylidene)-2,2-dimethylnona-5,6,8-trienenitrile

(3Z)-8-chloro-3-(1-chloroethylidene)-2,2-dimethylnona-5,6,8-trienenitrile (PubChem CID 130328805) has the molecular formula C13H15Cl2N and a molecular weight of 256.18 g/mol. Its IUPAC name is (3Z)-8-chloro-3-(1-chloroethylidene)-2,2-dimethylnona-5,6,8-trienenitrile.

Molecular Properties

Compound Name(3Z)-8-chloro-3-(1-chloroethylidene)-2,2-dimethylnona-5,6,8-trienenitrile
PubChem CID130328805
Molecular FormulaC13H15Cl2N
Molecular Weight256.18 g/mol
Exact Mass255.06
IUPAC Name(3Z)-8-chloro-3-(1-chloroethylidene)-2,2-dimethylnona-5,6,8-trienenitrile
SMILESC=C(Cl)C=C=CC/C(=C(\C)Cl)C(C)(C)C#N
InChIInChI=1S/C13H15Cl2N/c1-10(14)7-5-6-8-12(11(2)15)13(3,4)9-16/h6-7H,1,8H2,2-4H3/b12-11-
InChIKeyTYOBUDXSGJZCFO-QXMHVHEDSA-N
XLogP4.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-8-chloro-3-(1-chloroethylidene)-2,2-dimethylnona-5,6,8-trienenitrile?
The IUPAC name of (3Z)-8-chloro-3-(1-chloroethylidene)-2,2-dimethylnona-5,6,8-trienenitrile (CID 130328805) is (3Z)-8-chloro-3-(1-chloroethylidene)-2,2-dimethylnona-5,6,8-trienenitrile.
What is the SMILES notation for (3Z)-8-chloro-3-(1-chloroethylidene)-2,2-dimethylnona-5,6,8-trienenitrile?
The canonical SMILES for (3Z)-8-chloro-3-(1-chloroethylidene)-2,2-dimethylnona-5,6,8-trienenitrile is C=C(Cl)C=C=CC/C(=C(\C)Cl)C(C)(C)C#N.
What is the InChIKey of (3Z)-8-chloro-3-(1-chloroethylidene)-2,2-dimethylnona-5,6,8-trienenitrile?
The InChIKey is TYOBUDXSGJZCFO-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H15Cl2N/c1-10(14)7-5-6-8-12(11(2)15)13(3,4)9-16/h6-7H,1,8H2,2-4H3/b12-11-.
What are the key properties of (3Z)-8-chloro-3-(1-chloroethylidene)-2,2-dimethylnona-5,6,8-trienenitrile?
(3Z)-8-chloro-3-(1-chloroethylidene)-2,2-dimethylnona-5,6,8-trienenitrile has a molecular weight of 256.18 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-8-chloro-3-(1-chloroethylidene)-2,2-dimethylnona-5,6,8-trienenitrile is sourced from PubChem (CID 130328805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).