(5R,6R)-6-(2-chloroethyl)-5,6-dimethylcyclohex-2-en-1-imine

C10H16ClN — CID 134177812

IUPAC(5R,6R)-6-(2-chloroethyl)-5,6-dimethylcyclohex-2-en-1-imine
SMILES[H]/N=C1\C=CC[C@@H](C)[C@@]1(C)CCCl
InChIInChI=1S/C10H16ClN/c1-8-4-3-5-9(12)10(8,2)6-7-11/h3,5,8,12H,4,6-7H2,1-2H3/b12-9+/t8-,10-/m1/s1
InChIKeyCUTQYSLFSSVDFX-ONDIQWEDSA-N
MW185.70 g/mol
LogP3.24
Rot. Bonds2

About (5R,6R)-6-(2-chloroethyl)-5,6-dimethylcyclohex-2-en-1-imine

(5R,6R)-6-(2-chloroethyl)-5,6-dimethylcyclohex-2-en-1-imine (PubChem CID 134177812) has the molecular formula C10H16ClN and a molecular weight of 185.70 g/mol. Its IUPAC name is (5R,6R)-6-(2-chloroethyl)-5,6-dimethylcyclohex-2-en-1-imine.

Molecular Properties

Compound Name(5R,6R)-6-(2-chloroethyl)-5,6-dimethylcyclohex-2-en-1-imine
PubChem CID134177812
Molecular FormulaC10H16ClN
Molecular Weight185.70 g/mol
Exact Mass185.10
IUPAC Name(5R,6R)-6-(2-chloroethyl)-5,6-dimethylcyclohex-2-en-1-imine
SMILES[H]/N=C1\C=CC[C@@H](C)[C@@]1(C)CCCl
InChIInChI=1S/C10H16ClN/c1-8-4-3-5-9(12)10(8,2)6-7-11/h3,5,8,12H,4,6-7H2,1-2H3/b12-9+/t8-,10-/m1/s1
InChIKeyCUTQYSLFSSVDFX-ONDIQWEDSA-N
XLogP3.24
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.70
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-(2-chloroethyl)-5,6-dimethylcyclohex-2-en-1-imine?
The IUPAC name of (5R,6R)-6-(2-chloroethyl)-5,6-dimethylcyclohex-2-en-1-imine (CID 134177812) is (5R,6R)-6-(2-chloroethyl)-5,6-dimethylcyclohex-2-en-1-imine.
What is the SMILES notation for (5R,6R)-6-(2-chloroethyl)-5,6-dimethylcyclohex-2-en-1-imine?
The canonical SMILES for (5R,6R)-6-(2-chloroethyl)-5,6-dimethylcyclohex-2-en-1-imine is [H]/N=C1\C=CC[C@@H](C)[C@@]1(C)CCCl.
What is the InChIKey of (5R,6R)-6-(2-chloroethyl)-5,6-dimethylcyclohex-2-en-1-imine?
The InChIKey is CUTQYSLFSSVDFX-ONDIQWEDSA-N. The full InChI is InChI=1S/C10H16ClN/c1-8-4-3-5-9(12)10(8,2)6-7-11/h3,5,8,12H,4,6-7H2,1-2H3/b12-9+/t8-,10-/m1/s1.
What are the key properties of (5R,6R)-6-(2-chloroethyl)-5,6-dimethylcyclohex-2-en-1-imine?
(5R,6R)-6-(2-chloroethyl)-5,6-dimethylcyclohex-2-en-1-imine has a molecular weight of 185.70 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-(2-chloroethyl)-5,6-dimethylcyclohex-2-en-1-imine is sourced from PubChem (CID 134177812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).