4-bromocyclohexa-1,5-diene-1,4-diamine

C6H9BrN2 — CID 70378472

IUPAC4-bromocyclohexa-1,5-diene-1,4-diamine
SMILESNC1=CCC(N)(Br)C=C1
InChIInChI=1S/C6H9BrN2/c7-6(9)3-1-5(8)2-4-6/h1-3H,4,8-9H2
InChIKeyOUPPSFHPLKENHU-UHFFFAOYSA-N
MW189.06 g/mol
LogP0.84
Rot. Bonds

About 4-bromocyclohexa-1,5-diene-1,4-diamine

4-bromocyclohexa-1,5-diene-1,4-diamine (PubChem CID 70378472) has the molecular formula C6H9BrN2 and a molecular weight of 189.06 g/mol. Its IUPAC name is 4-bromocyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name4-bromocyclohexa-1,5-diene-1,4-diamine
PubChem CID70378472
Molecular FormulaC6H9BrN2
Molecular Weight189.06 g/mol
Exact Mass187.99
IUPAC Name4-bromocyclohexa-1,5-diene-1,4-diamine
SMILESNC1=CCC(N)(Br)C=C1
InChIInChI=1S/C6H9BrN2/c7-6(9)3-1-5(8)2-4-6/h1-3H,4,8-9H2
InChIKeyOUPPSFHPLKENHU-UHFFFAOYSA-N
XLogP0.84
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.06
LogP ≤ 50.84
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 4-bromocyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 4-bromocyclohexa-1,5-diene-1,4-diamine (CID 70378472) is 4-bromocyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 4-bromocyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 4-bromocyclohexa-1,5-diene-1,4-diamine is NC1=CCC(N)(Br)C=C1.
What is the InChIKey of 4-bromocyclohexa-1,5-diene-1,4-diamine?
The InChIKey is OUPPSFHPLKENHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN2/c7-6(9)3-1-5(8)2-4-6/h1-3H,4,8-9H2.
What are the key properties of 4-bromocyclohexa-1,5-diene-1,4-diamine?
4-bromocyclohexa-1,5-diene-1,4-diamine has a molecular weight of 189.06 g/mol, XLogP of 0.84, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromocyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 70378472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).