5-bromo-N-methyl-6-nitrocyclohexa-1,5-dien-1-amine

C7H9BrN2O2 — CID 163837800

IUPAC5-bromo-N-methyl-6-nitrocyclohexa-1,5-dien-1-amine
SMILESCNC1=CCCC(Br)=C1[N+](=O)[O-]
InChIInChI=1S/C7H9BrN2O2/c1-9-6-4-2-3-5(8)7(6)10(11)12/h4,9H,2-3H2,1H3
InChIKeyOJHXEWRSOSDVER-UHFFFAOYSA-N
MW233.06 g/mol
LogP1.77
Rot. Bonds2

About 5-bromo-N-methyl-6-nitrocyclohexa-1,5-dien-1-amine

5-bromo-N-methyl-6-nitrocyclohexa-1,5-dien-1-amine (PubChem CID 163837800) has the molecular formula C7H9BrN2O2 and a molecular weight of 233.06 g/mol. Its IUPAC name is 5-bromo-N-methyl-6-nitrocyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name5-bromo-N-methyl-6-nitrocyclohexa-1,5-dien-1-amine
PubChem CID163837800
Molecular FormulaC7H9BrN2O2
Molecular Weight233.06 g/mol
Exact Mass231.98
IUPAC Name5-bromo-N-methyl-6-nitrocyclohexa-1,5-dien-1-amine
SMILESCNC1=CCCC(Br)=C1[N+](=O)[O-]
InChIInChI=1S/C7H9BrN2O2/c1-9-6-4-2-3-5(8)7(6)10(11)12/h4,9H,2-3H2,1H3
InChIKeyOJHXEWRSOSDVER-UHFFFAOYSA-N
XLogP1.77
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-6-nitrocyclohexa-1,5-dien-1-amine?
The IUPAC name of 5-bromo-N-methyl-6-nitrocyclohexa-1,5-dien-1-amine (CID 163837800) is 5-bromo-N-methyl-6-nitrocyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 5-bromo-N-methyl-6-nitrocyclohexa-1,5-dien-1-amine?
The canonical SMILES for 5-bromo-N-methyl-6-nitrocyclohexa-1,5-dien-1-amine is CNC1=CCCC(Br)=C1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-methyl-6-nitrocyclohexa-1,5-dien-1-amine?
The InChIKey is OJHXEWRSOSDVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2/c1-9-6-4-2-3-5(8)7(6)10(11)12/h4,9H,2-3H2,1H3.
What are the key properties of 5-bromo-N-methyl-6-nitrocyclohexa-1,5-dien-1-amine?
5-bromo-N-methyl-6-nitrocyclohexa-1,5-dien-1-amine has a molecular weight of 233.06 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-6-nitrocyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 163837800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).