N-(3-chloro-2,5,5-trimethylhexa-1,3-dienyl)methanimine

C10H16ClN — CID 123464721

IUPACN-(3-chloro-2,5,5-trimethylhexa-1,3-dienyl)methanimine
SMILESC=NC=C(C)C(Cl)=CC(C)(C)C
InChIInChI=1S/C10H16ClN/c1-8(7-12-5)9(11)6-10(2,3)4/h6-7H,5H2,1-4H3
InChIKeyGYLHHUIOVATSHV-UHFFFAOYSA-N
MW185.70 g/mol
LogP3.76
Rot. Bonds2

About N-(3-chloro-2,5,5-trimethylhexa-1,3-dienyl)methanimine

N-(3-chloro-2,5,5-trimethylhexa-1,3-dienyl)methanimine (PubChem CID 123464721) has the molecular formula C10H16ClN and a molecular weight of 185.70 g/mol. Its IUPAC name is N-(3-chloro-2,5,5-trimethylhexa-1,3-dienyl)methanimine.

Molecular Properties

Compound NameN-(3-chloro-2,5,5-trimethylhexa-1,3-dienyl)methanimine
PubChem CID123464721
Molecular FormulaC10H16ClN
Molecular Weight185.70 g/mol
Exact Mass185.10
IUPAC NameN-(3-chloro-2,5,5-trimethylhexa-1,3-dienyl)methanimine
SMILESC=NC=C(C)C(Cl)=CC(C)(C)C
InChIInChI=1S/C10H16ClN/c1-8(7-12-5)9(11)6-10(2,3)4/h6-7H,5H2,1-4H3
InChIKeyGYLHHUIOVATSHV-UHFFFAOYSA-N
XLogP3.76
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.70
LogP ≤ 53.76
H-Bond Donors ≤ 50
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 N-(3-chloro-2,5,5-trimethylhexa-1,3-dienyl)methanimine?
The IUPAC name of N-(3-chloro-2,5,5-trimethylhexa-1,3-dienyl)methanimine (CID 123464721) is N-(3-chloro-2,5,5-trimethylhexa-1,3-dienyl)methanimine.
What is the SMILES notation for N-(3-chloro-2,5,5-trimethylhexa-1,3-dienyl)methanimine?
The canonical SMILES for N-(3-chloro-2,5,5-trimethylhexa-1,3-dienyl)methanimine is C=NC=C(C)C(Cl)=CC(C)(C)C.
What is the InChIKey of N-(3-chloro-2,5,5-trimethylhexa-1,3-dienyl)methanimine?
The InChIKey is GYLHHUIOVATSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN/c1-8(7-12-5)9(11)6-10(2,3)4/h6-7H,5H2,1-4H3.
What are the key properties of N-(3-chloro-2,5,5-trimethylhexa-1,3-dienyl)methanimine?
N-(3-chloro-2,5,5-trimethylhexa-1,3-dienyl)methanimine has a molecular weight of 185.70 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,5,5-trimethylhexa-1,3-dienyl)methanimine is sourced from PubChem (CID 123464721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).