4-chlorocyclohexa-2,4-diene-1,1-diamine

C6H9ClN2 — CID 151709109

IUPAC4-chlorocyclohexa-2,4-diene-1,1-diamine
SMILESNC1(N)C=CC(Cl)=CC1
InChIInChI=1S/C6H9ClN2/c7-5-1-3-6(8,9)4-2-5/h1-3H,4,8-9H2
InChIKeyRGEGXZNMTWYMCK-UHFFFAOYSA-N
MW144.60 g/mol
LogP0.68
Rot. Bonds

About 4-chlorocyclohexa-2,4-diene-1,1-diamine

4-chlorocyclohexa-2,4-diene-1,1-diamine (PubChem CID 151709109) has the molecular formula C6H9ClN2 and a molecular weight of 144.60 g/mol. Its IUPAC name is 4-chlorocyclohexa-2,4-diene-1,1-diamine.

Molecular Properties

Compound Name4-chlorocyclohexa-2,4-diene-1,1-diamine
PubChem CID151709109
Molecular FormulaC6H9ClN2
Molecular Weight144.60 g/mol
Exact Mass144.05
IUPAC Name4-chlorocyclohexa-2,4-diene-1,1-diamine
SMILESNC1(N)C=CC(Cl)=CC1
InChIInChI=1S/C6H9ClN2/c7-5-1-3-6(8,9)4-2-5/h1-3H,4,8-9H2
InChIKeyRGEGXZNMTWYMCK-UHFFFAOYSA-N
XLogP0.68
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.60
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chlorocyclohexa-2,4-diene-1,1-diamine?
The IUPAC name of 4-chlorocyclohexa-2,4-diene-1,1-diamine (CID 151709109) is 4-chlorocyclohexa-2,4-diene-1,1-diamine.
What is the SMILES notation for 4-chlorocyclohexa-2,4-diene-1,1-diamine?
The canonical SMILES for 4-chlorocyclohexa-2,4-diene-1,1-diamine is NC1(N)C=CC(Cl)=CC1.
What is the InChIKey of 4-chlorocyclohexa-2,4-diene-1,1-diamine?
The InChIKey is RGEGXZNMTWYMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2/c7-5-1-3-6(8,9)4-2-5/h1-3H,4,8-9H2.
What are the key properties of 4-chlorocyclohexa-2,4-diene-1,1-diamine?
4-chlorocyclohexa-2,4-diene-1,1-diamine has a molecular weight of 144.60 g/mol, XLogP of 0.68, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorocyclohexa-2,4-diene-1,1-diamine is sourced from PubChem (CID 151709109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).