(2E)-5-chloro-N,2-dimethylhepta-2,6-dien-1-imine

C9H14ClN — CID 139435606

IUPAC(2E)-5-chloro-N,2-dimethylhepta-2,6-dien-1-imine
SMILESC=CC(Cl)C/C=C(C)/C=N/C
InChIInChI=1S/C9H14ClN/c1-4-9(10)6-5-8(2)7-11-3/h4-5,7,9H,1,6H2,2-3H3/b8-5+,11-7+
InChIKeyDAXGOHIHLGJMMF-FBSVACHXSA-N
MW171.67 g/mol
LogP2.82
Rot. Bonds4

About (2E)-5-chloro-N,2-dimethylhepta-2,6-dien-1-imine

(2E)-5-chloro-N,2-dimethylhepta-2,6-dien-1-imine (PubChem CID 139435606) has the molecular formula C9H14ClN and a molecular weight of 171.67 g/mol. Its IUPAC name is (2E)-5-chloro-N,2-dimethylhepta-2,6-dien-1-imine.

Molecular Properties

Compound Name(2E)-5-chloro-N,2-dimethylhepta-2,6-dien-1-imine
PubChem CID139435606
Molecular FormulaC9H14ClN
Molecular Weight171.67 g/mol
Exact Mass171.08
IUPAC Name(2E)-5-chloro-N,2-dimethylhepta-2,6-dien-1-imine
SMILESC=CC(Cl)C/C=C(C)/C=N/C
InChIInChI=1S/C9H14ClN/c1-4-9(10)6-5-8(2)7-11-3/h4-5,7,9H,1,6H2,2-3H3/b8-5+,11-7+
InChIKeyDAXGOHIHLGJMMF-FBSVACHXSA-N
XLogP2.82
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.67
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-5-chloro-N,2-dimethylhepta-2,6-dien-1-imine?
The IUPAC name of (2E)-5-chloro-N,2-dimethylhepta-2,6-dien-1-imine (CID 139435606) is (2E)-5-chloro-N,2-dimethylhepta-2,6-dien-1-imine.
What is the SMILES notation for (2E)-5-chloro-N,2-dimethylhepta-2,6-dien-1-imine?
The canonical SMILES for (2E)-5-chloro-N,2-dimethylhepta-2,6-dien-1-imine is C=CC(Cl)C/C=C(C)/C=N/C.
What is the InChIKey of (2E)-5-chloro-N,2-dimethylhepta-2,6-dien-1-imine?
The InChIKey is DAXGOHIHLGJMMF-FBSVACHXSA-N. The full InChI is InChI=1S/C9H14ClN/c1-4-9(10)6-5-8(2)7-11-3/h4-5,7,9H,1,6H2,2-3H3/b8-5+,11-7+.
What are the key properties of (2E)-5-chloro-N,2-dimethylhepta-2,6-dien-1-imine?
(2E)-5-chloro-N,2-dimethylhepta-2,6-dien-1-imine has a molecular weight of 171.67 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-chloro-N,2-dimethylhepta-2,6-dien-1-imine is sourced from PubChem (CID 139435606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).