1-bromocyclohexa-3,5-diene-1,3-diamine

C6H9BrN2 — CID 23080731

IUPAC1-bromocyclohexa-3,5-diene-1,3-diamine
SMILESNC1=CC=CC(N)(Br)C1
InChIInChI=1S/C6H9BrN2/c7-6(9)3-1-2-5(8)4-6/h1-3H,4,8-9H2
InChIKeyRZLVVGNFZACJMP-UHFFFAOYSA-N
MW189.06 g/mol
LogP0.84
Rot. Bonds

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

1-bromocyclohexa-3,5-diene-1,3-diamine (PubChem CID 23080731) has the molecular formula C6H9BrN2 and a molecular weight of 189.06 g/mol. Its IUPAC name is 1-bromocyclohexa-3,5-diene-1,3-diamine.

Molecular Properties

Compound Name1-bromocyclohexa-3,5-diene-1,3-diamine
PubChem CID23080731
Molecular FormulaC6H9BrN2
Molecular Weight189.06 g/mol
Exact Mass187.99
IUPAC Name1-bromocyclohexa-3,5-diene-1,3-diamine
SMILESNC1=CC=CC(N)(Br)C1
InChIInChI=1S/C6H9BrN2/c7-6(9)3-1-2-5(8)4-6/h1-3H,4,8-9H2
InChIKeyRZLVVGNFZACJMP-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'}

Analyze 1-bromocyclohexa-3,5-diene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Bromo-4-fluorocyclohexa-1,5-dien-1-amine
CID 140501917
5-Bromo-5-fluorocyclohexa-1,3-dien-1-amine
CID 164145583
1-Bromocyclohexa-2,4-dien-1-amine
CID 23431988
2-Bromocyclohexa-1,5-dien-1-amine
CID 59490909
3-Bromocyclohexa-1,3-dien-1-amine
CID 68051778
4-Bromocyclohexa-1,3-dien-1-amine
CID 70279536
4-Bromocyclohexa-1,5-diene-1,4-diamine
CID 70378472
1-Bromocyclohexa-3,5-diene-1,3-diamine;nickel
CID 87399379
Bromonickel;cyclohexa-3,5-diene-1,3-diamine
CID 87399380
5-Bromocyclohexa-2,4-diene-1,2-diamine
CID 89004510
4-Bromocyclohexa-1,5-dien-1-amine
CID 89145657
4-Bromo-4-methylcyclohexa-1,5-dien-1-amine
CID 89146794

Frequently Asked Questions

What is the IUPAC name of 1-bromocyclohexa-3,5-diene-1,3-diamine?
The IUPAC name of 1-bromocyclohexa-3,5-diene-1,3-diamine (CID 23080731) is 1-bromocyclohexa-3,5-diene-1,3-diamine.
What is the SMILES notation for 1-bromocyclohexa-3,5-diene-1,3-diamine?
The canonical SMILES for 1-bromocyclohexa-3,5-diene-1,3-diamine is NC1=CC=CC(N)(Br)C1.
What is the InChIKey of 1-bromocyclohexa-3,5-diene-1,3-diamine?
The InChIKey is RZLVVGNFZACJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN2/c7-6(9)3-1-2-5(8)4-6/h1-3H,4,8-9H2.
What are the key properties of 1-bromocyclohexa-3,5-diene-1,3-diamine?
1-bromocyclohexa-3,5-diene-1,3-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 1-bromocyclohexa-3,5-diene-1,3-diamine is sourced from PubChem (CID 23080731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).