6-chlorocyclohexa-2,4-dien-1-amine

C6H8ClN — CID 23505202

IUPAC6-chlorocyclohexa-2,4-dien-1-amine
SMILESNC1C=CC=CC1Cl
InChIInChI=1S/C6H8ClN/c7-5-3-1-2-4-6(5)8/h1-6H,8H2
InChIKeyJXNYNFFOCTXDPM-UHFFFAOYSA-N
MW129.59 g/mol
LogP1.05
Rot. Bonds

About 6-chlorocyclohexa-2,4-dien-1-amine

6-chlorocyclohexa-2,4-dien-1-amine (PubChem CID 23505202) has the molecular formula C6H8ClN and a molecular weight of 129.59 g/mol. Its IUPAC name is 6-chlorocyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name6-chlorocyclohexa-2,4-dien-1-amine
PubChem CID23505202
Molecular FormulaC6H8ClN
Molecular Weight129.59 g/mol
Exact Mass129.03
IUPAC Name6-chlorocyclohexa-2,4-dien-1-amine
SMILESNC1C=CC=CC1Cl
InChIInChI=1S/C6H8ClN/c7-5-3-1-2-4-6(5)8/h1-6H,8H2
InChIKeyJXNYNFFOCTXDPM-UHFFFAOYSA-N
XLogP1.05
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 ≤ 51.05
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 6-chlorocyclohexa-2,4-dien-1-amine?
The IUPAC name of 6-chlorocyclohexa-2,4-dien-1-amine (CID 23505202) is 6-chlorocyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 6-chlorocyclohexa-2,4-dien-1-amine?
The canonical SMILES for 6-chlorocyclohexa-2,4-dien-1-amine is NC1C=CC=CC1Cl.
What is the InChIKey of 6-chlorocyclohexa-2,4-dien-1-amine?
The InChIKey is JXNYNFFOCTXDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN/c7-5-3-1-2-4-6(5)8/h1-6H,8H2.
What are the key properties of 6-chlorocyclohexa-2,4-dien-1-amine?
6-chlorocyclohexa-2,4-dien-1-amine has a molecular weight of 129.59 g/mol, XLogP of 1.05, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorocyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 23505202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).