1-chlorocyclohexa-3,5-diene-1,3-diamine

C6H9ClN2 — CID 67200472

IUPAC1-chlorocyclohexa-3,5-diene-1,3-diamine
SMILESNC1=CC=CC(N)(Cl)C1
InChIInChI=1S/C6H9ClN2/c7-6(9)3-1-2-5(8)4-6/h1-3H,4,8-9H2
InChIKeyZVUWTCKDIHCWAI-UHFFFAOYSA-N
MW144.61 g/mol
LogP0.68
Rot. Bonds

About 1-chlorocyclohexa-3,5-diene-1,3-diamine

1-chlorocyclohexa-3,5-diene-1,3-diamine (PubChem CID 67200472) has the molecular formula C6H9ClN2 and a molecular weight of 144.61 g/mol. Its IUPAC name is 1-chlorocyclohexa-3,5-diene-1,3-diamine.

Molecular Properties

Compound Name1-chlorocyclohexa-3,5-diene-1,3-diamine
PubChem CID67200472
Molecular FormulaC6H9ClN2
Molecular Weight144.61 g/mol
Exact Mass144.05
IUPAC Name1-chlorocyclohexa-3,5-diene-1,3-diamine
SMILESNC1=CC=CC(N)(Cl)C1
InChIInChI=1S/C6H9ClN2/c7-6(9)3-1-2-5(8)4-6/h1-3H,4,8-9H2
InChIKeyZVUWTCKDIHCWAI-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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chlorocyclohexa-3,5-diene-1,3-diamine?
The IUPAC name of 1-chlorocyclohexa-3,5-diene-1,3-diamine (CID 67200472) is 1-chlorocyclohexa-3,5-diene-1,3-diamine.
What is the SMILES notation for 1-chlorocyclohexa-3,5-diene-1,3-diamine?
The canonical SMILES for 1-chlorocyclohexa-3,5-diene-1,3-diamine is NC1=CC=CC(N)(Cl)C1.
What is the InChIKey of 1-chlorocyclohexa-3,5-diene-1,3-diamine?
The InChIKey is ZVUWTCKDIHCWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2/c7-6(9)3-1-2-5(8)4-6/h1-3H,4,8-9H2.
What are the key properties of 1-chlorocyclohexa-3,5-diene-1,3-diamine?
1-chlorocyclohexa-3,5-diene-1,3-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 1-chlorocyclohexa-3,5-diene-1,3-diamine is sourced from PubChem (CID 67200472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).