2,2-dibromo-N-butan-2-yl-1-methylcyclopropane-1-carboxamide

C9H15Br2NO — CID 2844911

IUPAC2,2-dibromo-N-butan-2-yl-1-methylcyclopropane-1-carboxamide
SMILESCCC(C)NC(=O)C1(C)CC1(Br)Br
InChIInChI=1S/C9H15Br2NO/c1-4-6(2)12-7(13)8(3)5-9(8,10)11/h6H,4-5H2,1-3H3,(H,12,13)
InChIKeyWMWGTQLNGXHSNK-UHFFFAOYSA-N
MW313.03 g/mol
LogP2.80
Rot. Bonds3

About 2,2-dibromo-N-butan-2-yl-1-methylcyclopropane-1-carboxamide

2,2-dibromo-N-butan-2-yl-1-methylcyclopropane-1-carboxamide (PubChem CID 2844911) has the molecular formula C9H15Br2NO and a molecular weight of 313.03 g/mol. Its IUPAC name is 2,2-dibromo-N-butan-2-yl-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dibromo-N-butan-2-yl-1-methylcyclopropane-1-carboxamide
PubChem CID2844911
Molecular FormulaC9H15Br2NO
Molecular Weight313.03 g/mol
Exact Mass310.95
IUPAC Name2,2-dibromo-N-butan-2-yl-1-methylcyclopropane-1-carboxamide
SMILESCCC(C)NC(=O)C1(C)CC1(Br)Br
InChIInChI=1S/C9H15Br2NO/c1-4-6(2)12-7(13)8(3)5-9(8,10)11/h6H,4-5H2,1-3H3,(H,12,13)
InChIKeyWMWGTQLNGXHSNK-UHFFFAOYSA-N
XLogP2.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.03
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-N-butan-2-yl-1-methylcyclopropane-1-carboxamide?
The IUPAC name of 2,2-dibromo-N-butan-2-yl-1-methylcyclopropane-1-carboxamide (CID 2844911) is 2,2-dibromo-N-butan-2-yl-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dibromo-N-butan-2-yl-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dibromo-N-butan-2-yl-1-methylcyclopropane-1-carboxamide is CCC(C)NC(=O)C1(C)CC1(Br)Br.
What is the InChIKey of 2,2-dibromo-N-butan-2-yl-1-methylcyclopropane-1-carboxamide?
The InChIKey is WMWGTQLNGXHSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Br2NO/c1-4-6(2)12-7(13)8(3)5-9(8,10)11/h6H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 2,2-dibromo-N-butan-2-yl-1-methylcyclopropane-1-carboxamide?
2,2-dibromo-N-butan-2-yl-1-methylcyclopropane-1-carboxamide has a molecular weight of 313.03 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-N-butan-2-yl-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 2844911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).