N-tert-butyl-2-chlorocyclohexa-2,4-dien-1-imine

C10H14ClN — CID 70257022

IUPACN-tert-butyl-2-chlorocyclohexa-2,4-dien-1-imine
SMILESCC(C)(C)/N=C1\CC=CC=C1Cl
InChIInChI=1S/C10H14ClN/c1-10(2,3)12-9-7-5-4-6-8(9)11/h4-6H,7H2,1-3H3/b12-9+
InChIKeyKLFYSTJHIQAJEZ-FMIVXFBMSA-N
MW183.68 g/mol
LogP3.31
Rot. Bonds

About N-tert-butyl-2-chlorocyclohexa-2,4-dien-1-imine

N-tert-butyl-2-chlorocyclohexa-2,4-dien-1-imine (PubChem CID 70257022) has the molecular formula C10H14ClN and a molecular weight of 183.68 g/mol. Its IUPAC name is N-tert-butyl-2-chlorocyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound NameN-tert-butyl-2-chlorocyclohexa-2,4-dien-1-imine
PubChem CID70257022
Molecular FormulaC10H14ClN
Molecular Weight183.68 g/mol
Exact Mass183.08
IUPAC NameN-tert-butyl-2-chlorocyclohexa-2,4-dien-1-imine
SMILESCC(C)(C)/N=C1\CC=CC=C1Cl
InChIInChI=1S/C10H14ClN/c1-10(2,3)12-9-7-5-4-6-8(9)11/h4-6H,7H2,1-3H3/b12-9+
InChIKeyKLFYSTJHIQAJEZ-FMIVXFBMSA-N
XLogP3.31
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.68
LogP ≤ 53.31
H-Bond Donors ≤ 50
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 N-tert-butyl-2-chlorocyclohexa-2,4-dien-1-imine?
The IUPAC name of N-tert-butyl-2-chlorocyclohexa-2,4-dien-1-imine (CID 70257022) is N-tert-butyl-2-chlorocyclohexa-2,4-dien-1-imine.
What is the SMILES notation for N-tert-butyl-2-chlorocyclohexa-2,4-dien-1-imine?
The canonical SMILES for N-tert-butyl-2-chlorocyclohexa-2,4-dien-1-imine is CC(C)(C)/N=C1\CC=CC=C1Cl.
What is the InChIKey of N-tert-butyl-2-chlorocyclohexa-2,4-dien-1-imine?
The InChIKey is KLFYSTJHIQAJEZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C10H14ClN/c1-10(2,3)12-9-7-5-4-6-8(9)11/h4-6H,7H2,1-3H3/b12-9+.
What are the key properties of N-tert-butyl-2-chlorocyclohexa-2,4-dien-1-imine?
N-tert-butyl-2-chlorocyclohexa-2,4-dien-1-imine has a molecular weight of 183.68 g/mol, XLogP of 3.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-chlorocyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 70257022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).