4-bromo-7-iminocyclohepta-1,5-diene-1-carboxamide

C8H9BrN2O — CID 123293416

IUPAC4-bromo-7-iminocyclohepta-1,5-diene-1-carboxamide
SMILES[H]/N=C1\C=CC(Br)CC=C1C(N)=O
InChIInChI=1S/C8H9BrN2O/c9-5-1-3-6(8(11)12)7(10)4-2-5/h2-5,10H,1H2,(H2,11,12)/b10-7+
InChIKeyGZOQEXWOHOGUBD-JXMROGBWSA-N
MW229.08 g/mol
LogP1.14
Rot. Bonds1

About 4-bromo-7-iminocyclohepta-1,5-diene-1-carboxamide

4-bromo-7-iminocyclohepta-1,5-diene-1-carboxamide (PubChem CID 123293416) has the molecular formula C8H9BrN2O and a molecular weight of 229.08 g/mol. Its IUPAC name is 4-bromo-7-iminocyclohepta-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-bromo-7-iminocyclohepta-1,5-diene-1-carboxamide
PubChem CID123293416
Molecular FormulaC8H9BrN2O
Molecular Weight229.08 g/mol
Exact Mass227.99
IUPAC Name4-bromo-7-iminocyclohepta-1,5-diene-1-carboxamide
SMILES[H]/N=C1\C=CC(Br)CC=C1C(N)=O
InChIInChI=1S/C8H9BrN2O/c9-5-1-3-6(8(11)12)7(10)4-2-5/h2-5,10H,1H2,(H2,11,12)/b10-7+
InChIKeyGZOQEXWOHOGUBD-JXMROGBWSA-N
XLogP1.14
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.08
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-iminocyclohepta-1,5-diene-1-carboxamide?
The IUPAC name of 4-bromo-7-iminocyclohepta-1,5-diene-1-carboxamide (CID 123293416) is 4-bromo-7-iminocyclohepta-1,5-diene-1-carboxamide.
What is the SMILES notation for 4-bromo-7-iminocyclohepta-1,5-diene-1-carboxamide?
The canonical SMILES for 4-bromo-7-iminocyclohepta-1,5-diene-1-carboxamide is [H]/N=C1\C=CC(Br)CC=C1C(N)=O.
What is the InChIKey of 4-bromo-7-iminocyclohepta-1,5-diene-1-carboxamide?
The InChIKey is GZOQEXWOHOGUBD-JXMROGBWSA-N. The full InChI is InChI=1S/C8H9BrN2O/c9-5-1-3-6(8(11)12)7(10)4-2-5/h2-5,10H,1H2,(H2,11,12)/b10-7+.
What are the key properties of 4-bromo-7-iminocyclohepta-1,5-diene-1-carboxamide?
4-bromo-7-iminocyclohepta-1,5-diene-1-carboxamide has a molecular weight of 229.08 g/mol, XLogP of 1.14, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-iminocyclohepta-1,5-diene-1-carboxamide is sourced from PubChem (CID 123293416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).