(2Z,4Z)-4-chloro-3-methylocta-2,4-dien-1-imine

C9H14ClN — CID 155443755

IUPAC(2Z,4Z)-4-chloro-3-methylocta-2,4-dien-1-imine
SMILES[H]/N=C/C=C(C)\C(Cl)=C\CCC
InChIInChI=1S/C9H14ClN/c1-3-4-5-9(10)8(2)6-7-11/h5-7,11H,3-4H2,1-2H3/b8-6-,9-5-,11-7+
InChIKeyMCCNZDUBFGCHBI-GIRCSONLSA-N
MW171.67 g/mol
LogP3.51
Rot. Bonds4

About (2Z,4Z)-4-chloro-3-methylocta-2,4-dien-1-imine

(2Z,4Z)-4-chloro-3-methylocta-2,4-dien-1-imine (PubChem CID 155443755) has the molecular formula C9H14ClN and a molecular weight of 171.67 g/mol. Its IUPAC name is (2Z,4Z)-4-chloro-3-methylocta-2,4-dien-1-imine.

Molecular Properties

Compound Name(2Z,4Z)-4-chloro-3-methylocta-2,4-dien-1-imine
PubChem CID155443755
Molecular FormulaC9H14ClN
Molecular Weight171.67 g/mol
Exact Mass171.08
IUPAC Name(2Z,4Z)-4-chloro-3-methylocta-2,4-dien-1-imine
SMILES[H]/N=C/C=C(C)\C(Cl)=C\CCC
InChIInChI=1S/C9H14ClN/c1-3-4-5-9(10)8(2)6-7-11/h5-7,11H,3-4H2,1-2H3/b8-6-,9-5-,11-7+
InChIKeyMCCNZDUBFGCHBI-GIRCSONLSA-N
XLogP3.51
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.67
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-4-chloro-3-methylocta-2,4-dien-1-imine?
The IUPAC name of (2Z,4Z)-4-chloro-3-methylocta-2,4-dien-1-imine (CID 155443755) is (2Z,4Z)-4-chloro-3-methylocta-2,4-dien-1-imine.
What is the SMILES notation for (2Z,4Z)-4-chloro-3-methylocta-2,4-dien-1-imine?
The canonical SMILES for (2Z,4Z)-4-chloro-3-methylocta-2,4-dien-1-imine is [H]/N=C/C=C(C)\C(Cl)=C\CCC.
What is the InChIKey of (2Z,4Z)-4-chloro-3-methylocta-2,4-dien-1-imine?
The InChIKey is MCCNZDUBFGCHBI-GIRCSONLSA-N. The full InChI is InChI=1S/C9H14ClN/c1-3-4-5-9(10)8(2)6-7-11/h5-7,11H,3-4H2,1-2H3/b8-6-,9-5-,11-7+.
What are the key properties of (2Z,4Z)-4-chloro-3-methylocta-2,4-dien-1-imine?
(2Z,4Z)-4-chloro-3-methylocta-2,4-dien-1-imine has a molecular weight of 171.67 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-4-chloro-3-methylocta-2,4-dien-1-imine is sourced from PubChem (CID 155443755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).