4-bromo-N'-[(6-chlorocyclohexa-1,3,5-trien-1-yl)methyl]benzenecarboximidamide

C14H11BrClN2+ — CID 123856383

IUPAC4-bromo-N'-[(6-chlorocyclohexa-1,3,5-trien-1-yl)methyl]benzenecarboximidamide
SMILESN/C(=N\CC1=CC=C[C+]=C1Cl)c1ccc(Br)cc1
InChIInChI=1S/C14H11BrClN2/c15-12-7-5-10(6-8-12)14(17)18-9-11-3-1-2-4-13(11)16/h1-3,5-8H,9H2,(H2,17,18)/q+1
InChIKeySQAFUZASNUYNBX-UHFFFAOYSA-N
MW322.61 g/mol
LogP3.58
Rot. Bonds3

About 4-bromo-N'-[(6-chlorocyclohexa-1,3,5-trien-1-yl)methyl]benzenecarboximidamide

4-bromo-N'-[(6-chlorocyclohexa-1,3,5-trien-1-yl)methyl]benzenecarboximidamide (PubChem CID 123856383) has the molecular formula C14H11BrClN2+ and a molecular weight of 322.61 g/mol. Its IUPAC name is 4-bromo-N'-[(6-chlorocyclohexa-1,3,5-trien-1-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-N'-[(6-chlorocyclohexa-1,3,5-trien-1-yl)methyl]benzenecarboximidamide
PubChem CID123856383
Molecular FormulaC14H11BrClN2+
Molecular Weight322.61 g/mol
Exact Mass320.98
IUPAC Name4-bromo-N'-[(6-chlorocyclohexa-1,3,5-trien-1-yl)methyl]benzenecarboximidamide
SMILESN/C(=N\CC1=CC=C[C+]=C1Cl)c1ccc(Br)cc1
InChIInChI=1S/C14H11BrClN2/c15-12-7-5-10(6-8-12)14(17)18-9-11-3-1-2-4-13(11)16/h1-3,5-8H,9H2,(H2,17,18)/q+1
InChIKeySQAFUZASNUYNBX-UHFFFAOYSA-N
XLogP3.58
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.61
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-N'-[(6-chlorocyclohexa-1,3,5-trien-1-yl)methyl]benzenecarboximidamide?
The IUPAC name of 4-bromo-N'-[(6-chlorocyclohexa-1,3,5-trien-1-yl)methyl]benzenecarboximidamide (CID 123856383) is 4-bromo-N'-[(6-chlorocyclohexa-1,3,5-trien-1-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for 4-bromo-N'-[(6-chlorocyclohexa-1,3,5-trien-1-yl)methyl]benzenecarboximidamide?
The canonical SMILES for 4-bromo-N'-[(6-chlorocyclohexa-1,3,5-trien-1-yl)methyl]benzenecarboximidamide is N/C(=N\CC1=CC=C[C+]=C1Cl)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N'-[(6-chlorocyclohexa-1,3,5-trien-1-yl)methyl]benzenecarboximidamide?
The InChIKey is SQAFUZASNUYNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClN2/c15-12-7-5-10(6-8-12)14(17)18-9-11-3-1-2-4-13(11)16/h1-3,5-8H,9H2,(H2,17,18)/q+1.
What are the key properties of 4-bromo-N'-[(6-chlorocyclohexa-1,3,5-trien-1-yl)methyl]benzenecarboximidamide?
4-bromo-N'-[(6-chlorocyclohexa-1,3,5-trien-1-yl)methyl]benzenecarboximidamide has a molecular weight of 322.61 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[(6-chlorocyclohexa-1,3,5-trien-1-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 123856383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).