N-(4-bromobutyl)bicyclo[4.1.0]heptane-7-carboxamide

C12H20BrNO — CID 106845738

IUPACN-(4-bromobutyl)bicyclo[4.1.0]heptane-7-carboxamide
SMILESO=C(NCCCCBr)C1C2CCCCC21
InChIInChI=1S/C12H20BrNO/c13-7-3-4-8-14-12(15)11-9-5-1-2-6-10(9)11/h9-11H,1-8H2,(H,14,15)
InChIKeyKLMIIBOKPRGQRI-UHFFFAOYSA-N
MW274.20 g/mol
LogP2.71
Rot. Bonds5

About N-(4-bromobutyl)bicyclo[4.1.0]heptane-7-carboxamide

N-(4-bromobutyl)bicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 106845738) has the molecular formula C12H20BrNO and a molecular weight of 274.20 g/mol. Its IUPAC name is N-(4-bromobutyl)bicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound NameN-(4-bromobutyl)bicyclo[4.1.0]heptane-7-carboxamide
PubChem CID106845738
Molecular FormulaC12H20BrNO
Molecular Weight274.20 g/mol
Exact Mass273.07
IUPAC NameN-(4-bromobutyl)bicyclo[4.1.0]heptane-7-carboxamide
SMILESO=C(NCCCCBr)C1C2CCCCC21
InChIInChI=1S/C12H20BrNO/c13-7-3-4-8-14-12(15)11-9-5-1-2-6-10(9)11/h9-11H,1-8H2,(H,14,15)
InChIKeyKLMIIBOKPRGQRI-UHFFFAOYSA-N
XLogP2.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(5-hydroxypentyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 107318652
N-(3-hydroxypropyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 81449431
methyl 6-(bicyclo[4.1.0]heptane-7-carbonylamino)hexanoate
CID 79173602
N-(4-cyanobutyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 79208844
N-(3-bromopropyl)cyclopentanecarboxamide
CID 43133630
6-(bicyclo[3.1.0]hexane-6-carbonylamino)hexanoic acid
CID 81455114
N-(2-aminoethyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 81459042
N-(4-bromobutyl)oxane-2-carboxamide
CID 106845688
N-[2-(methylamino)ethyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 81478899
N-[[1-(bromomethyl)cyclopropyl]methyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 115456221
N-(4-bromobutyl)oxane-4-carboxamide
CID 106845809
(1S,6S)-N-ethylbicyclo[4.1.0]heptane-7-carboxamide
CID 124567047

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutyl)bicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of N-(4-bromobutyl)bicyclo[4.1.0]heptane-7-carboxamide (CID 106845738) is N-(4-bromobutyl)bicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for N-(4-bromobutyl)bicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for N-(4-bromobutyl)bicyclo[4.1.0]heptane-7-carboxamide is O=C(NCCCCBr)C1C2CCCCC21.
What is the InChIKey of N-(4-bromobutyl)bicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is KLMIIBOKPRGQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO/c13-7-3-4-8-14-12(15)11-9-5-1-2-6-10(9)11/h9-11H,1-8H2,(H,14,15).
What are the key properties of N-(4-bromobutyl)bicyclo[4.1.0]heptane-7-carboxamide?
N-(4-bromobutyl)bicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 274.20 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutyl)bicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 106845738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).