4-bromo-2,6-dimethylcyclohexa-1,3-diene-1-carboximidamide

C9H13BrN2 — CID 146550267

IUPAC4-bromo-2,6-dimethylcyclohexa-1,3-diene-1-carboximidamide
SMILES[H]/N=C(\N)C1=C(C)C=C(Br)CC1C
InChIInChI=1S/C9H13BrN2/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3,6H,4H2,1-2H3,(H3,11,12)
InChIKeyKVAYPVWHSXACPC-UHFFFAOYSA-N
MW229.12 g/mol
LogP2.56
Rot. Bonds1

About 4-bromo-2,6-dimethylcyclohexa-1,3-diene-1-carboximidamide

4-bromo-2,6-dimethylcyclohexa-1,3-diene-1-carboximidamide (PubChem CID 146550267) has the molecular formula C9H13BrN2 and a molecular weight of 229.12 g/mol. Its IUPAC name is 4-bromo-2,6-dimethylcyclohexa-1,3-diene-1-carboximidamide.

Molecular Properties

Compound Name4-bromo-2,6-dimethylcyclohexa-1,3-diene-1-carboximidamide
PubChem CID146550267
Molecular FormulaC9H13BrN2
Molecular Weight229.12 g/mol
Exact Mass228.03
IUPAC Name4-bromo-2,6-dimethylcyclohexa-1,3-diene-1-carboximidamide
SMILES[H]/N=C(\N)C1=C(C)C=C(Br)CC1C
InChIInChI=1S/C9H13BrN2/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3,6H,4H2,1-2H3,(H3,11,12)
InChIKeyKVAYPVWHSXACPC-UHFFFAOYSA-N
XLogP2.56
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dimethylcyclohexa-1,3-diene-1-carboximidamide?
The IUPAC name of 4-bromo-2,6-dimethylcyclohexa-1,3-diene-1-carboximidamide (CID 146550267) is 4-bromo-2,6-dimethylcyclohexa-1,3-diene-1-carboximidamide.
What is the SMILES notation for 4-bromo-2,6-dimethylcyclohexa-1,3-diene-1-carboximidamide?
The canonical SMILES for 4-bromo-2,6-dimethylcyclohexa-1,3-diene-1-carboximidamide is [H]/N=C(\N)C1=C(C)C=C(Br)CC1C.
What is the InChIKey of 4-bromo-2,6-dimethylcyclohexa-1,3-diene-1-carboximidamide?
The InChIKey is KVAYPVWHSXACPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3,6H,4H2,1-2H3,(H3,11,12).
What are the key properties of 4-bromo-2,6-dimethylcyclohexa-1,3-diene-1-carboximidamide?
4-bromo-2,6-dimethylcyclohexa-1,3-diene-1-carboximidamide has a molecular weight of 229.12 g/mol, XLogP of 2.56, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dimethylcyclohexa-1,3-diene-1-carboximidamide is sourced from PubChem (CID 146550267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).