5-(5-chlorocyclohexa-2,4-dien-1-yl)hexan-2-imine

C12H18ClN — CID 89209460

IUPAC5-(5-chlorocyclohexa-2,4-dien-1-yl)hexan-2-imine
SMILES[H]/N=C(\C)CCC(C)C1C=CC=C(Cl)C1
InChIInChI=1S/C12H18ClN/c1-9(6-7-10(2)14)11-4-3-5-12(13)8-11/h3-5,9,11,14H,6-8H2,1-2H3/b14-10+
InChIKeyJBBYBCRERYADHN-GXDHUFHOSA-N
MW211.74 g/mol
LogP4.14
Rot. Bonds4

About 5-(5-chlorocyclohexa-2,4-dien-1-yl)hexan-2-imine

5-(5-chlorocyclohexa-2,4-dien-1-yl)hexan-2-imine (PubChem CID 89209460) has the molecular formula C12H18ClN and a molecular weight of 211.74 g/mol. Its IUPAC name is 5-(5-chlorocyclohexa-2,4-dien-1-yl)hexan-2-imine.

Molecular Properties

Compound Name5-(5-chlorocyclohexa-2,4-dien-1-yl)hexan-2-imine
PubChem CID89209460
Molecular FormulaC12H18ClN
Molecular Weight211.74 g/mol
Exact Mass211.11
IUPAC Name5-(5-chlorocyclohexa-2,4-dien-1-yl)hexan-2-imine
SMILES[H]/N=C(\C)CCC(C)C1C=CC=C(Cl)C1
InChIInChI=1S/C12H18ClN/c1-9(6-7-10(2)14)11-4-3-5-12(13)8-11/h3-5,9,11,14H,6-8H2,1-2H3/b14-10+
InChIKeyJBBYBCRERYADHN-GXDHUFHOSA-N
XLogP4.14
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.74
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chlorocyclohexa-2,4-dien-1-yl)hexan-2-imine?
The IUPAC name of 5-(5-chlorocyclohexa-2,4-dien-1-yl)hexan-2-imine (CID 89209460) is 5-(5-chlorocyclohexa-2,4-dien-1-yl)hexan-2-imine.
What is the SMILES notation for 5-(5-chlorocyclohexa-2,4-dien-1-yl)hexan-2-imine?
The canonical SMILES for 5-(5-chlorocyclohexa-2,4-dien-1-yl)hexan-2-imine is [H]/N=C(\C)CCC(C)C1C=CC=C(Cl)C1.
What is the InChIKey of 5-(5-chlorocyclohexa-2,4-dien-1-yl)hexan-2-imine?
The InChIKey is JBBYBCRERYADHN-GXDHUFHOSA-N. The full InChI is InChI=1S/C12H18ClN/c1-9(6-7-10(2)14)11-4-3-5-12(13)8-11/h3-5,9,11,14H,6-8H2,1-2H3/b14-10+.
What are the key properties of 5-(5-chlorocyclohexa-2,4-dien-1-yl)hexan-2-imine?
5-(5-chlorocyclohexa-2,4-dien-1-yl)hexan-2-imine has a molecular weight of 211.74 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chlorocyclohexa-2,4-dien-1-yl)hexan-2-imine is sourced from PubChem (CID 89209460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).