3-bromo-7-(bromomethyl)-5-methylcyclohepta-1,3,6-trien-1-amine

C9H11Br2N — CID 143084174

IUPAC3-bromo-7-(bromomethyl)-5-methylcyclohepta-1,3,6-trien-1-amine
SMILESCC1C=C(Br)C=C(N)C(CBr)=C1
InChIInChI=1S/C9H11Br2N/c1-6-2-7(5-10)9(12)4-8(11)3-6/h2-4,6H,5,12H2,1H3
InChIKeyNZGPDIJKMZLTMK-UHFFFAOYSA-N
MW293.00 g/mol
LogP3.08
Rot. Bonds1

About 3-bromo-7-(bromomethyl)-5-methylcyclohepta-1,3,6-trien-1-amine

3-bromo-7-(bromomethyl)-5-methylcyclohepta-1,3,6-trien-1-amine (PubChem CID 143084174) has the molecular formula C9H11Br2N and a molecular weight of 293.00 g/mol. Its IUPAC name is 3-bromo-7-(bromomethyl)-5-methylcyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Name3-bromo-7-(bromomethyl)-5-methylcyclohepta-1,3,6-trien-1-amine
PubChem CID143084174
Molecular FormulaC9H11Br2N
Molecular Weight293.00 g/mol
Exact Mass290.93
IUPAC Name3-bromo-7-(bromomethyl)-5-methylcyclohepta-1,3,6-trien-1-amine
SMILESCC1C=C(Br)C=C(N)C(CBr)=C1
InChIInChI=1S/C9H11Br2N/c1-6-2-7(5-10)9(12)4-8(11)3-6/h2-4,6H,5,12H2,1H3
InChIKeyNZGPDIJKMZLTMK-UHFFFAOYSA-N
XLogP3.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.00
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-(bromomethyl)-5-methylcyclohepta-1,3,6-trien-1-amine?
The IUPAC name of 3-bromo-7-(bromomethyl)-5-methylcyclohepta-1,3,6-trien-1-amine (CID 143084174) is 3-bromo-7-(bromomethyl)-5-methylcyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for 3-bromo-7-(bromomethyl)-5-methylcyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for 3-bromo-7-(bromomethyl)-5-methylcyclohepta-1,3,6-trien-1-amine is CC1C=C(Br)C=C(N)C(CBr)=C1.
What is the InChIKey of 3-bromo-7-(bromomethyl)-5-methylcyclohepta-1,3,6-trien-1-amine?
The InChIKey is NZGPDIJKMZLTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br2N/c1-6-2-7(5-10)9(12)4-8(11)3-6/h2-4,6H,5,12H2,1H3.
What are the key properties of 3-bromo-7-(bromomethyl)-5-methylcyclohepta-1,3,6-trien-1-amine?
3-bromo-7-(bromomethyl)-5-methylcyclohepta-1,3,6-trien-1-amine has a molecular weight of 293.00 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-(bromomethyl)-5-methylcyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 143084174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).