N-[3-(bromomethyl)cyclobutyl]bicyclo[3.1.0]hexane-1-carboxamide

C12H18BrNO — CID 164654286

IUPACN-[3-(bromomethyl)cyclobutyl]bicyclo[3.1.0]hexane-1-carboxamide
SMILESO=C(NC1CC(CBr)C1)C12CCCC1C2
InChIInChI=1S/C12H18BrNO/c13-7-8-4-10(5-8)14-11(15)12-3-1-2-9(12)6-12/h8-10H,1-7H2,(H,14,15)
InChIKeyPKXLKWLUXBFPIP-UHFFFAOYSA-N
MW272.19 g/mol
LogP2.47
Rot. Bonds3

About N-[3-(bromomethyl)cyclobutyl]bicyclo[3.1.0]hexane-1-carboxamide

N-[3-(bromomethyl)cyclobutyl]bicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 164654286) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is N-[3-(bromomethyl)cyclobutyl]bicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)cyclobutyl]bicyclo[3.1.0]hexane-1-carboxamide
PubChem CID164654286
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC NameN-[3-(bromomethyl)cyclobutyl]bicyclo[3.1.0]hexane-1-carboxamide
SMILESO=C(NC1CC(CBr)C1)C12CCCC1C2
InChIInChI=1S/C12H18BrNO/c13-7-8-4-10(5-8)14-11(15)12-3-1-2-9(12)6-12/h8-10H,1-7H2,(H,14,15)
InChIKeyPKXLKWLUXBFPIP-UHFFFAOYSA-N
XLogP2.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.47
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 N-[3-(bromomethyl)cyclobutyl]bicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of N-[3-(bromomethyl)cyclobutyl]bicyclo[3.1.0]hexane-1-carboxamide (CID 164654286) is N-[3-(bromomethyl)cyclobutyl]bicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for N-[3-(bromomethyl)cyclobutyl]bicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for N-[3-(bromomethyl)cyclobutyl]bicyclo[3.1.0]hexane-1-carboxamide is O=C(NC1CC(CBr)C1)C12CCCC1C2.
What is the InChIKey of N-[3-(bromomethyl)cyclobutyl]bicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is PKXLKWLUXBFPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c13-7-8-4-10(5-8)14-11(15)12-3-1-2-9(12)6-12/h8-10H,1-7H2,(H,14,15).
What are the key properties of N-[3-(bromomethyl)cyclobutyl]bicyclo[3.1.0]hexane-1-carboxamide?
N-[3-(bromomethyl)cyclobutyl]bicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 272.19 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)cyclobutyl]bicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 164654286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).