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

C9H16BrNO2 — CID 114312616

IUPACN-(3-bromobutyl)oxolane-3-carboxamide
SMILESCC(Br)CCNC(=O)C1CCOC1
InChIInChI=1S/C9H16BrNO2/c1-7(10)2-4-11-9(12)8-3-5-13-6-8/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyWPWMOMSDSGQPDV-UHFFFAOYSA-N
MW250.14 g/mol
LogP1.31
Rot. Bonds4

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

N-(3-bromobutyl)oxolane-3-carboxamide (PubChem CID 114312616) has the molecular formula C9H16BrNO2 and a molecular weight of 250.14 g/mol. Its IUPAC name is N-(3-bromobutyl)oxolane-3-carboxamide.

Molecular Properties

Compound NameN-(3-bromobutyl)oxolane-3-carboxamide
PubChem CID114312616
Molecular FormulaC9H16BrNO2
Molecular Weight250.14 g/mol
Exact Mass249.04
IUPAC NameN-(3-bromobutyl)oxolane-3-carboxamide
SMILESCC(Br)CCNC(=O)C1CCOC1
InChIInChI=1S/C9H16BrNO2/c1-7(10)2-4-11-9(12)8-3-5-13-6-8/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyWPWMOMSDSGQPDV-UHFFFAOYSA-N
XLogP1.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-(oxolane-3-carbonylamino)pentanoic acid
CID 104682491
N-(3-methylbutyl)oxane-4-carboxamide
CID 51110017
N-[(2R)-2-hydroxypropyl]oxolane-3-carboxamide
CID 83032356
N-(4-bromobutyl)oxolane-3-carboxamide
CID 106845774
N-[2-(methylamino)propyl]oxolane-3-carboxamide
CID 103512805
N-[4-methyl-2-(oxolane-3-carbonylamino)pentyl]oxolane-3-carboxamide
CID 56804759
N-(2-hydroxy-4-methylpentyl)oxolane-3-carboxamide
CID 103770925
N-[2,2-dimethyl-3-(oxolane-3-carbonylamino)propyl]oxolane-3-carboxamide
CID 127304188
(2S)-2-bromo-1-[(3R)-oxolan-3-yl]propan-1-one
CID 124710732
N-(2-sulfamoylethyl)oxolane-3-carboxamide
CID 61277309
N-[2-(2-methylpentanoylamino)ethyl]oxane-3-carboxamide
CID 154759417
N-(5-amino-4-methylpentyl)oxane-3-carboxamide
CID 106153124

Frequently Asked Questions

What is the IUPAC name of N-(3-bromobutyl)oxolane-3-carboxamide?
The IUPAC name of N-(3-bromobutyl)oxolane-3-carboxamide (CID 114312616) is N-(3-bromobutyl)oxolane-3-carboxamide.
What is the SMILES notation for N-(3-bromobutyl)oxolane-3-carboxamide?
The canonical SMILES for N-(3-bromobutyl)oxolane-3-carboxamide is CC(Br)CCNC(=O)C1CCOC1.
What is the InChIKey of N-(3-bromobutyl)oxolane-3-carboxamide?
The InChIKey is WPWMOMSDSGQPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO2/c1-7(10)2-4-11-9(12)8-3-5-13-6-8/h7-8H,2-6H2,1H3,(H,11,12).
What are the key properties of N-(3-bromobutyl)oxolane-3-carboxamide?
N-(3-bromobutyl)oxolane-3-carboxamide has a molecular weight of 250.14 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromobutyl)oxolane-3-carboxamide is sourced from PubChem (CID 114312616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).