N-[(2-bromocyclohexyl)methyl]-5-methyloxolane-2-carboxamide

C13H22BrNO2 — CID 114312330

IUPACN-[(2-bromocyclohexyl)methyl]-5-methyloxolane-2-carboxamide
SMILESCC1CCC(C(=O)NCC2CCCCC2Br)O1
InChIInChI=1S/C13H22BrNO2/c1-9-6-7-12(17-9)13(16)15-8-10-4-2-3-5-11(10)14/h9-12H,2-8H2,1H3,(H,15,16)
InChIKeyVQZWXZBSBBUUME-UHFFFAOYSA-N
MW304.23 g/mol
LogP2.62
Rot. Bonds3

About N-[(2-bromocyclohexyl)methyl]-5-methyloxolane-2-carboxamide

N-[(2-bromocyclohexyl)methyl]-5-methyloxolane-2-carboxamide (PubChem CID 114312330) has the molecular formula C13H22BrNO2 and a molecular weight of 304.23 g/mol. Its IUPAC name is N-[(2-bromocyclohexyl)methyl]-5-methyloxolane-2-carboxamide.

Molecular Properties

Compound NameN-[(2-bromocyclohexyl)methyl]-5-methyloxolane-2-carboxamide
PubChem CID114312330
Molecular FormulaC13H22BrNO2
Molecular Weight304.23 g/mol
Exact Mass303.08
IUPAC NameN-[(2-bromocyclohexyl)methyl]-5-methyloxolane-2-carboxamide
SMILESCC1CCC(C(=O)NCC2CCCCC2Br)O1
InChIInChI=1S/C13H22BrNO2/c1-9-6-7-12(17-9)13(16)15-8-10-4-2-3-5-11(10)14/h9-12H,2-8H2,1H3,(H,15,16)
InChIKeyVQZWXZBSBBUUME-UHFFFAOYSA-N
XLogP2.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 52.62
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

N-[(2-bromocyclohexyl)methyl]-2,4,5-trimethyloxolane-3-carboxamide
CID 114312352
N-[(3-bromocyclopentyl)methyl]-5-methyloxolane-2-carboxamide
CID 106128505
N-[(2-bromocyclohexyl)methyl]acetamide
CID 114312171
N-[(2-bromocyclopentyl)methyl]cyclopropanecarboxamide
CID 114313732
5-methyl-N-[(3-methylpiperidin-4-yl)methyl]oxolane-2-carboxamide
CID 114699971
N-[(2-bromocyclohexyl)methyl]-2-cyclopentylacetamide
CID 114312260
N-[[1-(chloromethyl)cyclohexyl]methyl]-5-methyloxolane-2-carboxamide
CID 103969599
N-(3,3-dimethyl-2-oxobutyl)-5-methyloxolane-2-carboxamide
CID 81330656
N-[(2-bromocyclohexyl)methyl]-2-ethylbutanamide
CID 114312233
5-methyl-N-(3-methyl-2-oxobutyl)oxolane-2-carboxamide
CID 81330974
5-methyl-N-(2-piperidin-2-ylethyl)oxolane-2-carboxamide
CID 81330711
N-[(3-hydroxyoxolan-3-yl)methyl]-5-methyloxolane-2-carboxamide
CID 103849502

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromocyclohexyl)methyl]-5-methyloxolane-2-carboxamide?
The IUPAC name of N-[(2-bromocyclohexyl)methyl]-5-methyloxolane-2-carboxamide (CID 114312330) is N-[(2-bromocyclohexyl)methyl]-5-methyloxolane-2-carboxamide.
What is the SMILES notation for N-[(2-bromocyclohexyl)methyl]-5-methyloxolane-2-carboxamide?
The canonical SMILES for N-[(2-bromocyclohexyl)methyl]-5-methyloxolane-2-carboxamide is CC1CCC(C(=O)NCC2CCCCC2Br)O1.
What is the InChIKey of N-[(2-bromocyclohexyl)methyl]-5-methyloxolane-2-carboxamide?
The InChIKey is VQZWXZBSBBUUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO2/c1-9-6-7-12(17-9)13(16)15-8-10-4-2-3-5-11(10)14/h9-12H,2-8H2,1H3,(H,15,16).
What are the key properties of N-[(2-bromocyclohexyl)methyl]-5-methyloxolane-2-carboxamide?
N-[(2-bromocyclohexyl)methyl]-5-methyloxolane-2-carboxamide has a molecular weight of 304.23 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromocyclohexyl)methyl]-5-methyloxolane-2-carboxamide is sourced from PubChem (CID 114312330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).