N'-[N'-(4-bromophenyl)carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide

C13H16BrN5 — CID 78320296

IUPACN'-[N'-(4-bromophenyl)carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide
SMILESCC1=CCN(/C(N)=N/C(N)=N/c2ccc(Br)cc2)C1
InChIInChI=1S/C13H16BrN5/c1-9-6-7-19(8-9)13(16)18-12(15)17-11-4-2-10(14)3-5-11/h2-6H,7-8H2,1H3,(H4,15,16,17,18)
InChIKeyBSKWSYYMWTUVMD-UHFFFAOYSA-N
MW322.21 g/mol
LogP1.97
Rot. Bonds1

About N'-[N'-(4-bromophenyl)carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide

N'-[N'-(4-bromophenyl)carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide (PubChem CID 78320296) has the molecular formula C13H16BrN5 and a molecular weight of 322.21 g/mol. Its IUPAC name is N'-[N'-(4-bromophenyl)carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide.

Molecular Properties

Compound NameN'-[N'-(4-bromophenyl)carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide
PubChem CID78320296
Molecular FormulaC13H16BrN5
Molecular Weight322.21 g/mol
Exact Mass321.06
IUPAC NameN'-[N'-(4-bromophenyl)carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide
SMILESCC1=CCN(/C(N)=N/C(N)=N/c2ccc(Br)cc2)C1
InChIInChI=1S/C13H16BrN5/c1-9-6-7-19(8-9)13(16)18-12(15)17-11-4-2-10(14)3-5-11/h2-6H,7-8H2,1H3,(H4,15,16,17,18)
InChIKeyBSKWSYYMWTUVMD-UHFFFAOYSA-N
XLogP1.97
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 51.97
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[N'-(4-bromophenyl)carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide?
The IUPAC name of N'-[N'-(4-bromophenyl)carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide (CID 78320296) is N'-[N'-(4-bromophenyl)carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide.
What is the SMILES notation for N'-[N'-(4-bromophenyl)carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide?
The canonical SMILES for N'-[N'-(4-bromophenyl)carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide is CC1=CCN(/C(N)=N/C(N)=N/c2ccc(Br)cc2)C1.
What is the InChIKey of N'-[N'-(4-bromophenyl)carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide?
The InChIKey is BSKWSYYMWTUVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5/c1-9-6-7-19(8-9)13(16)18-12(15)17-11-4-2-10(14)3-5-11/h2-6H,7-8H2,1H3,(H4,15,16,17,18).
What are the key properties of N'-[N'-(4-bromophenyl)carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide?
N'-[N'-(4-bromophenyl)carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide has a molecular weight of 322.21 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-(4-bromophenyl)carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide is sourced from PubChem (CID 78320296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).