2,2-dibromo-N-[3-(4-chloroimidazol-1-yl)propyl]-1-methylcyclopropane-1-carboxamide

C11H14Br2ClN3O — CID 90675793

IUPAC2,2-dibromo-N-[3-(4-chloroimidazol-1-yl)propyl]-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)NCCCn2cnc(Cl)c2)CC1(Br)Br
InChIInChI=1S/C11H14Br2ClN3O/c1-10(6-11(10,12)13)9(18)15-3-2-4-17-5-8(14)16-7-17/h5,7H,2-4,6H2,1H3,(H,15,18)
InChIKeyYWIZIHAHBHOYKQ-UHFFFAOYSA-N
MW399.51 g/mol
LogP2.94
Rot. Bonds5

About 2,2-dibromo-N-[3-(4-chloroimidazol-1-yl)propyl]-1-methylcyclopropane-1-carboxamide

2,2-dibromo-N-[3-(4-chloroimidazol-1-yl)propyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 90675793) has the molecular formula C11H14Br2ClN3O and a molecular weight of 399.51 g/mol. Its IUPAC name is 2,2-dibromo-N-[3-(4-chloroimidazol-1-yl)propyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dibromo-N-[3-(4-chloroimidazol-1-yl)propyl]-1-methylcyclopropane-1-carboxamide
PubChem CID90675793
Molecular FormulaC11H14Br2ClN3O
Molecular Weight399.51 g/mol
Exact Mass396.92
IUPAC Name2,2-dibromo-N-[3-(4-chloroimidazol-1-yl)propyl]-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)NCCCn2cnc(Cl)c2)CC1(Br)Br
InChIInChI=1S/C11H14Br2ClN3O/c1-10(6-11(10,12)13)9(18)15-3-2-4-17-5-8(14)16-7-17/h5,7H,2-4,6H2,1H3,(H,15,18)
InChIKeyYWIZIHAHBHOYKQ-UHFFFAOYSA-N
XLogP2.94
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-N-[3-(4-chloroimidazol-1-yl)propyl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of 2,2-dibromo-N-[3-(4-chloroimidazol-1-yl)propyl]-1-methylcyclopropane-1-carboxamide (CID 90675793) is 2,2-dibromo-N-[3-(4-chloroimidazol-1-yl)propyl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dibromo-N-[3-(4-chloroimidazol-1-yl)propyl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dibromo-N-[3-(4-chloroimidazol-1-yl)propyl]-1-methylcyclopropane-1-carboxamide is CC1(C(=O)NCCCn2cnc(Cl)c2)CC1(Br)Br.
What is the InChIKey of 2,2-dibromo-N-[3-(4-chloroimidazol-1-yl)propyl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is YWIZIHAHBHOYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br2ClN3O/c1-10(6-11(10,12)13)9(18)15-3-2-4-17-5-8(14)16-7-17/h5,7H,2-4,6H2,1H3,(H,15,18).
What are the key properties of 2,2-dibromo-N-[3-(4-chloroimidazol-1-yl)propyl]-1-methylcyclopropane-1-carboxamide?
2,2-dibromo-N-[3-(4-chloroimidazol-1-yl)propyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 399.51 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-N-[3-(4-chloroimidazol-1-yl)propyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 90675793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).