N-(4-bromobutyl)oxolane-3-carboxamide

C9H16BrNO2 — CID 106845774

IUPACN-(4-bromobutyl)oxolane-3-carboxamide
SMILESO=C(NCCCCBr)C1CCOC1
InChIInChI=1S/C9H16BrNO2/c10-4-1-2-5-11-9(12)8-3-6-13-7-8/h8H,1-7H2,(H,11,12)
InChIKeyQMVDAOZECPHNJY-UHFFFAOYSA-N
MW250.14 g/mol
LogP1.31
Rot. Bonds5

About N-(4-bromobutyl)oxolane-3-carboxamide

N-(4-bromobutyl)oxolane-3-carboxamide (PubChem CID 106845774) has the molecular formula C9H16BrNO2 and a molecular weight of 250.14 g/mol. Its IUPAC name is N-(4-bromobutyl)oxolane-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromobutyl)oxolane-3-carboxamide
PubChem CID106845774
Molecular FormulaC9H16BrNO2
Molecular Weight250.14 g/mol
Exact Mass249.04
IUPAC NameN-(4-bromobutyl)oxolane-3-carboxamide
SMILESO=C(NCCCCBr)C1CCOC1
InChIInChI=1S/C9H16BrNO2/c10-4-1-2-5-11-9(12)8-3-6-13-7-8/h8H,1-7H2,(H,11,12)
InChIKeyQMVDAOZECPHNJY-UHFFFAOYSA-N
XLogP1.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-bromobutyl)oxane-4-carboxamide
CID 106845809
N-(4-amino-4-sulfanylidenebutyl)oxolane-3-carboxamide
CID 62668088
N-(4-iodobutyl)oxane-3-carboxamide
CID 106846215
N-(6-bromohexyl)-1,4-dioxane-2-carboxamide
CID 107847920
N-(3-bromobutyl)oxolane-3-carboxamide
CID 114312616
2-methyl-5-(oxolane-3-carbonylamino)pentanoic acid
CID 104682491
7-(oxane-4-carbonylamino)heptanoic acid
CID 28779379
N-(3-cyclohexyloxypropyl)oxolane-3-carboxamide
CID 86850695
N-(3-bromopropyl)cyclopentanecarboxamide
CID 43133630
N-(2-sulfamoylethyl)oxolane-3-carboxamide
CID 61277309
N-(4-bromobutyl)-3-methyloxolane-2-carboxamide
CID 106845690
N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide
CID 126987345

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutyl)oxolane-3-carboxamide?
The IUPAC name of N-(4-bromobutyl)oxolane-3-carboxamide (CID 106845774) is N-(4-bromobutyl)oxolane-3-carboxamide.
What is the SMILES notation for N-(4-bromobutyl)oxolane-3-carboxamide?
The canonical SMILES for N-(4-bromobutyl)oxolane-3-carboxamide is O=C(NCCCCBr)C1CCOC1.
What is the InChIKey of N-(4-bromobutyl)oxolane-3-carboxamide?
The InChIKey is QMVDAOZECPHNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO2/c10-4-1-2-5-11-9(12)8-3-6-13-7-8/h8H,1-7H2,(H,11,12).
What are the key properties of N-(4-bromobutyl)oxolane-3-carboxamide?
N-(4-bromobutyl)oxolane-3-carboxamide has a molecular weight of 250.14 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutyl)oxolane-3-carboxamide is sourced from PubChem (CID 106845774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).