5-bromo-5-phenylcyclohexa-1,3-diene-1-carboximidamide

C13H13BrN2 — CID 23156116

IUPAC5-bromo-5-phenylcyclohexa-1,3-diene-1-carboximidamide
SMILES[H]/N=C(\N)C1=CC=CC(Br)(c2ccccc2)C1
InChIInChI=1S/C13H13BrN2/c14-13(11-6-2-1-3-7-11)8-4-5-10(9-13)12(15)16/h1-8H,9H2,(H3,15,16)
InChIKeyPZPYQASTITZDED-UHFFFAOYSA-N
MW277.17 g/mol
LogP3.10
Rot. Bonds2

About 5-bromo-5-phenylcyclohexa-1,3-diene-1-carboximidamide

5-bromo-5-phenylcyclohexa-1,3-diene-1-carboximidamide (PubChem CID 23156116) has the molecular formula C13H13BrN2 and a molecular weight of 277.17 g/mol. Its IUPAC name is 5-bromo-5-phenylcyclohexa-1,3-diene-1-carboximidamide.

Molecular Properties

Compound Name5-bromo-5-phenylcyclohexa-1,3-diene-1-carboximidamide
PubChem CID23156116
Molecular FormulaC13H13BrN2
Molecular Weight277.17 g/mol
Exact Mass276.03
IUPAC Name5-bromo-5-phenylcyclohexa-1,3-diene-1-carboximidamide
SMILES[H]/N=C(\N)C1=CC=CC(Br)(c2ccccc2)C1
InChIInChI=1S/C13H13BrN2/c14-13(11-6-2-1-3-7-11)8-4-5-10(9-13)12(15)16/h1-8H,9H2,(H3,15,16)
InChIKeyPZPYQASTITZDED-UHFFFAOYSA-N
XLogP3.10
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzenecarboximidamide;sulfane
CID 172701796
3-bromo-3-phenyl-2H-pyridine
CID 18934767
benzenecarboximidamide;hydron;chloride
CID 66824376
1-phenylcyclobutane-1-carboximidamide
CID 46941849
benzenecarboximidamide;toluene
CID 158219006
2,2-diphenyl-1,3-dihydroindole-4,6-dicarboximidamide
CID 175393379
ethane;4-phenylbenzenecarboximidamide
CID 91221015
trisodium;benzenecarboximidamide;phosphate
CID 23196456
benzenecarboximidamide;trimethylsulfanium;chloride
CID 158339380
bis(ethanediimidamide);toluene
CID 70390031
ethyl 1-phenylcyclopropane-1-carboximidate
CID 63079702
benzenecarboximidamide;1H-pyrrole
CID 158593667

Frequently Asked Questions

What is the IUPAC name of 5-bromo-5-phenylcyclohexa-1,3-diene-1-carboximidamide?
The IUPAC name of 5-bromo-5-phenylcyclohexa-1,3-diene-1-carboximidamide (CID 23156116) is 5-bromo-5-phenylcyclohexa-1,3-diene-1-carboximidamide.
What is the SMILES notation for 5-bromo-5-phenylcyclohexa-1,3-diene-1-carboximidamide?
The canonical SMILES for 5-bromo-5-phenylcyclohexa-1,3-diene-1-carboximidamide is [H]/N=C(\N)C1=CC=CC(Br)(c2ccccc2)C1.
What is the InChIKey of 5-bromo-5-phenylcyclohexa-1,3-diene-1-carboximidamide?
The InChIKey is PZPYQASTITZDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2/c14-13(11-6-2-1-3-7-11)8-4-5-10(9-13)12(15)16/h1-8H,9H2,(H3,15,16).
What are the key properties of 5-bromo-5-phenylcyclohexa-1,3-diene-1-carboximidamide?
5-bromo-5-phenylcyclohexa-1,3-diene-1-carboximidamide has a molecular weight of 277.17 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5-phenylcyclohexa-1,3-diene-1-carboximidamide is sourced from PubChem (CID 23156116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).