1-bromo-N-(2-methylprop-2-enyl)cyclobutane-1-carboxamide

C9H14BrNO — CID 130637320

IUPAC1-bromo-N-(2-methylprop-2-enyl)cyclobutane-1-carboxamide
SMILESC=C(C)CNC(=O)C1(Br)CCC1
InChIInChI=1S/C9H14BrNO/c1-7(2)6-11-8(12)9(10)4-3-5-9/h1,3-6H2,2H3,(H,11,12)
InChIKeyMRYDITWTLMBACM-UHFFFAOYSA-N
MW232.12 g/mol
LogP2.00
Rot. Bonds3

About 1-bromo-N-(2-methylprop-2-enyl)cyclobutane-1-carboxamide

1-bromo-N-(2-methylprop-2-enyl)cyclobutane-1-carboxamide (PubChem CID 130637320) has the molecular formula C9H14BrNO and a molecular weight of 232.12 g/mol. Its IUPAC name is 1-bromo-N-(2-methylprop-2-enyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-bromo-N-(2-methylprop-2-enyl)cyclobutane-1-carboxamide
PubChem CID130637320
Molecular FormulaC9H14BrNO
Molecular Weight232.12 g/mol
Exact Mass231.03
IUPAC Name1-bromo-N-(2-methylprop-2-enyl)cyclobutane-1-carboxamide
SMILESC=C(C)CNC(=O)C1(Br)CCC1
InChIInChI=1S/C9H14BrNO/c1-7(2)6-11-8(12)9(10)4-3-5-9/h1,3-6H2,2H3,(H,11,12)
InChIKeyMRYDITWTLMBACM-UHFFFAOYSA-N
XLogP2.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.12
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-(2-methylprop-2-enyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-bromo-N-(2-methylprop-2-enyl)cyclobutane-1-carboxamide (CID 130637320) is 1-bromo-N-(2-methylprop-2-enyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-bromo-N-(2-methylprop-2-enyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-bromo-N-(2-methylprop-2-enyl)cyclobutane-1-carboxamide is C=C(C)CNC(=O)C1(Br)CCC1.
What is the InChIKey of 1-bromo-N-(2-methylprop-2-enyl)cyclobutane-1-carboxamide?
The InChIKey is MRYDITWTLMBACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNO/c1-7(2)6-11-8(12)9(10)4-3-5-9/h1,3-6H2,2H3,(H,11,12).
What are the key properties of 1-bromo-N-(2-methylprop-2-enyl)cyclobutane-1-carboxamide?
1-bromo-N-(2-methylprop-2-enyl)cyclobutane-1-carboxamide has a molecular weight of 232.12 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(2-methylprop-2-enyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 130637320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).