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

C6H9BrN2 — CID 89004510

IUPAC5-bromocyclohexa-2,4-diene-1,2-diamine
SMILESNC1=CC=C(Br)CC1N
InChIInChI=1S/C6H9BrN2/c7-4-1-2-5(8)6(9)3-4/h1-2,6H,3,8-9H2
InChIKeyZKAPAOHNKSWAIH-UHFFFAOYSA-N
MW189.06 g/mol
LogP0.84
Rot. Bonds

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

5-bromocyclohexa-2,4-diene-1,2-diamine (PubChem CID 89004510) has the molecular formula C6H9BrN2 and a molecular weight of 189.06 g/mol. Its IUPAC name is 5-bromocyclohexa-2,4-diene-1,2-diamine.

Molecular Properties

Compound Name5-bromocyclohexa-2,4-diene-1,2-diamine
PubChem CID89004510
Molecular FormulaC6H9BrN2
Molecular Weight189.06 g/mol
Exact Mass187.99
IUPAC Name5-bromocyclohexa-2,4-diene-1,2-diamine
SMILESNC1=CC=C(Br)CC1N
InChIInChI=1S/C6H9BrN2/c7-4-1-2-5(8)6(9)3-4/h1-2,6H,3,8-9H2
InChIKeyZKAPAOHNKSWAIH-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

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Frequently Asked Questions

What is the IUPAC name of 5-bromocyclohexa-2,4-diene-1,2-diamine?
The IUPAC name of 5-bromocyclohexa-2,4-diene-1,2-diamine (CID 89004510) is 5-bromocyclohexa-2,4-diene-1,2-diamine.
What is the SMILES notation for 5-bromocyclohexa-2,4-diene-1,2-diamine?
The canonical SMILES for 5-bromocyclohexa-2,4-diene-1,2-diamine is NC1=CC=C(Br)CC1N.
What is the InChIKey of 5-bromocyclohexa-2,4-diene-1,2-diamine?
The InChIKey is ZKAPAOHNKSWAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN2/c7-4-1-2-5(8)6(9)3-4/h1-2,6H,3,8-9H2.
What are the key properties of 5-bromocyclohexa-2,4-diene-1,2-diamine?
5-bromocyclohexa-2,4-diene-1,2-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 5-bromocyclohexa-2,4-diene-1,2-diamine is sourced from PubChem (CID 89004510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).