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

C6H9ClN2 — CID 174698561

IUPAC5-chlorocyclohexa-2,4-diene-1,1-diamine
SMILESNC1(N)C=CC=C(Cl)C1
InChIInChI=1S/C6H9ClN2/c7-5-2-1-3-6(8,9)4-5/h1-3H,4,8-9H2
InChIKeyYCZUZTZFZPYBKK-UHFFFAOYSA-N
MW144.61 g/mol
LogP0.68
Rot. Bonds

About 5-chlorocyclohexa-2,4-diene-1,1-diamine

5-chlorocyclohexa-2,4-diene-1,1-diamine (PubChem CID 174698561) has the molecular formula C6H9ClN2 and a molecular weight of 144.61 g/mol. Its IUPAC name is 5-chlorocyclohexa-2,4-diene-1,1-diamine.

Molecular Properties

Compound Name5-chlorocyclohexa-2,4-diene-1,1-diamine
PubChem CID174698561
Molecular FormulaC6H9ClN2
Molecular Weight144.61 g/mol
Exact Mass144.05
IUPAC Name5-chlorocyclohexa-2,4-diene-1,1-diamine
SMILESNC1(N)C=CC=C(Cl)C1
InChIInChI=1S/C6H9ClN2/c7-5-2-1-3-6(8,9)4-5/h1-3H,4,8-9H2
InChIKeyYCZUZTZFZPYBKK-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 ≤ 500144.61
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 5-chlorocyclohexa-2,4-diene-1,1-diamine?
The IUPAC name of 5-chlorocyclohexa-2,4-diene-1,1-diamine (CID 174698561) is 5-chlorocyclohexa-2,4-diene-1,1-diamine.
What is the SMILES notation for 5-chlorocyclohexa-2,4-diene-1,1-diamine?
The canonical SMILES for 5-chlorocyclohexa-2,4-diene-1,1-diamine is NC1(N)C=CC=C(Cl)C1.
What is the InChIKey of 5-chlorocyclohexa-2,4-diene-1,1-diamine?
The InChIKey is YCZUZTZFZPYBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2/c7-5-2-1-3-6(8,9)4-5/h1-3H,4,8-9H2.
What are the key properties of 5-chlorocyclohexa-2,4-diene-1,1-diamine?
5-chlorocyclohexa-2,4-diene-1,1-diamine has a molecular weight of 144.61 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 5-chlorocyclohexa-2,4-diene-1,1-diamine is sourced from PubChem (CID 174698561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).