4-bromocyclohexa-1,3-diene-1-carboximidamide

C7H9BrN2 — CID 89087706

IUPAC4-bromocyclohexa-1,3-diene-1-carboximidamide
SMILES[H]/N=C(\N)C1=CC=C(Br)CC1
InChIInChI=1S/C7H9BrN2/c8-6-3-1-5(2-4-6)7(9)10/h1,3H,2,4H2,(H3,9,10)
InChIKeyQRWGUUABECBMBB-UHFFFAOYSA-N
MW201.07 g/mol
LogP1.92
Rot. Bonds1

About 4-bromocyclohexa-1,3-diene-1-carboximidamide

4-bromocyclohexa-1,3-diene-1-carboximidamide (PubChem CID 89087706) has the molecular formula C7H9BrN2 and a molecular weight of 201.07 g/mol. Its IUPAC name is 4-bromocyclohexa-1,3-diene-1-carboximidamide.

Molecular Properties

Compound Name4-bromocyclohexa-1,3-diene-1-carboximidamide
PubChem CID89087706
Molecular FormulaC7H9BrN2
Molecular Weight201.07 g/mol
Exact Mass199.99
IUPAC Name4-bromocyclohexa-1,3-diene-1-carboximidamide
SMILES[H]/N=C(\N)C1=CC=C(Br)CC1
InChIInChI=1S/C7H9BrN2/c8-6-3-1-5(2-4-6)7(9)10/h1,3H,2,4H2,(H3,9,10)
InChIKeyQRWGUUABECBMBB-UHFFFAOYSA-N
XLogP1.92
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.07
LogP ≤ 51.92
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-bromocyclohexa-1,3-diene-1-carboximidamide?
The IUPAC name of 4-bromocyclohexa-1,3-diene-1-carboximidamide (CID 89087706) is 4-bromocyclohexa-1,3-diene-1-carboximidamide.
What is the SMILES notation for 4-bromocyclohexa-1,3-diene-1-carboximidamide?
The canonical SMILES for 4-bromocyclohexa-1,3-diene-1-carboximidamide is [H]/N=C(\N)C1=CC=C(Br)CC1.
What is the InChIKey of 4-bromocyclohexa-1,3-diene-1-carboximidamide?
The InChIKey is QRWGUUABECBMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2/c8-6-3-1-5(2-4-6)7(9)10/h1,3H,2,4H2,(H3,9,10).
What are the key properties of 4-bromocyclohexa-1,3-diene-1-carboximidamide?
4-bromocyclohexa-1,3-diene-1-carboximidamide has a molecular weight of 201.07 g/mol, XLogP of 1.92, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromocyclohexa-1,3-diene-1-carboximidamide is sourced from PubChem (CID 89087706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).