5-chlorocyclohexa-1,3-dien-1-amine

C6H8ClN — CID 89074121

IUPAC5-chlorocyclohexa-1,3-dien-1-amine
SMILESNC1=CC=CC(Cl)C1
InChIInChI=1S/C6H8ClN/c7-5-2-1-3-6(8)4-5/h1-3,5H,4,8H2
InChIKeyGFWNOWQDFISDCN-UHFFFAOYSA-N
MW129.59 g/mol
LogP1.40
Rot. Bonds

About 5-chlorocyclohexa-1,3-dien-1-amine

5-chlorocyclohexa-1,3-dien-1-amine (PubChem CID 89074121) has the molecular formula C6H8ClN and a molecular weight of 129.59 g/mol. Its IUPAC name is 5-chlorocyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name5-chlorocyclohexa-1,3-dien-1-amine
PubChem CID89074121
Molecular FormulaC6H8ClN
Molecular Weight129.59 g/mol
Exact Mass129.03
IUPAC Name5-chlorocyclohexa-1,3-dien-1-amine
SMILESNC1=CC=CC(Cl)C1
InChIInChI=1S/C6H8ClN/c7-5-2-1-3-6(8)4-5/h1-3,5H,4,8H2
InChIKeyGFWNOWQDFISDCN-UHFFFAOYSA-N
XLogP1.40
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.59
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chlorocyclohexa-1,3-dien-1-amine?
The IUPAC name of 5-chlorocyclohexa-1,3-dien-1-amine (CID 89074121) is 5-chlorocyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 5-chlorocyclohexa-1,3-dien-1-amine?
The canonical SMILES for 5-chlorocyclohexa-1,3-dien-1-amine is NC1=CC=CC(Cl)C1.
What is the InChIKey of 5-chlorocyclohexa-1,3-dien-1-amine?
The InChIKey is GFWNOWQDFISDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN/c7-5-2-1-3-6(8)4-5/h1-3,5H,4,8H2.
What are the key properties of 5-chlorocyclohexa-1,3-dien-1-amine?
5-chlorocyclohexa-1,3-dien-1-amine has a molecular weight of 129.59 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorocyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 89074121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).