2-chlorocyclohexa-1,3-dien-1-amine

C6H8ClN — CID 67694801

IUPAC2-chlorocyclohexa-1,3-dien-1-amine
SMILESNC1=C(Cl)C=CCC1
InChIInChI=1S/C6H8ClN/c7-5-3-1-2-4-6(5)8/h1,3H,2,4,8H2
InChIKeyJCTXHVPKMMKPLA-UHFFFAOYSA-N
MW129.59 g/mol
LogP1.75
Rot. Bonds

About 2-chlorocyclohexa-1,3-dien-1-amine

2-chlorocyclohexa-1,3-dien-1-amine (PubChem CID 67694801) has the molecular formula C6H8ClN and a molecular weight of 129.59 g/mol. Its IUPAC name is 2-chlorocyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name2-chlorocyclohexa-1,3-dien-1-amine
PubChem CID67694801
Molecular FormulaC6H8ClN
Molecular Weight129.59 g/mol
Exact Mass129.03
IUPAC Name2-chlorocyclohexa-1,3-dien-1-amine
SMILESNC1=C(Cl)C=CCC1
InChIInChI=1S/C6H8ClN/c7-5-3-1-2-4-6(5)8/h1,3H,2,4,8H2
InChIKeyJCTXHVPKMMKPLA-UHFFFAOYSA-N
XLogP1.75
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 ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chlorocyclohexa-1,3-dien-1-amine?
The IUPAC name of 2-chlorocyclohexa-1,3-dien-1-amine (CID 67694801) is 2-chlorocyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 2-chlorocyclohexa-1,3-dien-1-amine?
The canonical SMILES for 2-chlorocyclohexa-1,3-dien-1-amine is NC1=C(Cl)C=CCC1.
What is the InChIKey of 2-chlorocyclohexa-1,3-dien-1-amine?
The InChIKey is JCTXHVPKMMKPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN/c7-5-3-1-2-4-6(5)8/h1,3H,2,4,8H2.
What are the key properties of 2-chlorocyclohexa-1,3-dien-1-amine?
2-chlorocyclohexa-1,3-dien-1-amine has a molecular weight of 129.59 g/mol, XLogP of 1.75, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorocyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 67694801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).