N-[1-(bromomethyl)-3-methylcyclohexyl]oxolane-2-carboxamide

C13H22BrNO2 — CID 114314670

IUPACN-[1-(bromomethyl)-3-methylcyclohexyl]oxolane-2-carboxamide
SMILESCC1CCCC(CBr)(NC(=O)C2CCCO2)C1
InChIInChI=1S/C13H22BrNO2/c1-10-4-2-6-13(8-10,9-14)15-12(16)11-5-3-7-17-11/h10-11H,2-9H2,1H3,(H,15,16)
InChIKeyPYGDXNNVVVZCGL-UHFFFAOYSA-N
MW304.23 g/mol
LogP2.63
Rot. Bonds3

About N-[1-(bromomethyl)-3-methylcyclohexyl]oxolane-2-carboxamide

N-[1-(bromomethyl)-3-methylcyclohexyl]oxolane-2-carboxamide (PubChem CID 114314670) has the molecular formula C13H22BrNO2 and a molecular weight of 304.23 g/mol. Its IUPAC name is N-[1-(bromomethyl)-3-methylcyclohexyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-3-methylcyclohexyl]oxolane-2-carboxamide
PubChem CID114314670
Molecular FormulaC13H22BrNO2
Molecular Weight304.23 g/mol
Exact Mass303.08
IUPAC NameN-[1-(bromomethyl)-3-methylcyclohexyl]oxolane-2-carboxamide
SMILESCC1CCCC(CBr)(NC(=O)C2CCCO2)C1
InChIInChI=1S/C13H22BrNO2/c1-10-4-2-6-13(8-10,9-14)15-12(16)11-5-3-7-17-11/h10-11H,2-9H2,1H3,(H,15,16)
InChIKeyPYGDXNNVVVZCGL-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
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-[1-(hydroxymethyl)-3-methylcyclohexyl]oxolane-2-carboxamide
CID 55087068
N-[1-(aminomethyl)-3-methylcyclohexyl]oxolane-2-carboxamide
CID 63753866
N-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-methyloxolane-2-carboxamide
CID 81576433
N-[1-(aminomethyl)-3-methylcyclohexyl]-3-methyloxolane-2-carboxamide
CID 81576830
N-(1,3-dibromo-2-methylpropan-2-yl)-3-methyloxolane-2-carboxamide
CID 81967963
(2S)-N-[1-(hydroxymethyl)-3-methylcyclohexyl]oxolane-2-carboxamide
CID 104856083
N-[(3-bromocyclohexyl)methyl]-3-methyloxolane-2-carboxamide
CID 106132665
N-[(4-bromocyclohexyl)methyl]-3-methyloxolane-2-carboxamide
CID 106134255
N-(1-bromo-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide
CID 106168904
N-(1-bromo-3-methylpentan-3-yl)-5-methyloxolane-2-carboxamide
CID 106169264
N-(1-bromo-3-methylpentan-3-yl)oxolane-2-carboxamide
CID 106169618
N-(1-bromo-3-methylpentan-3-yl)-2-methyloxolane-2-carboxamide
CID 106169685

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]oxolane-2-carboxamide?
The IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]oxolane-2-carboxamide (CID 114314670) is N-[1-(bromomethyl)-3-methylcyclohexyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[1-(bromomethyl)-3-methylcyclohexyl]oxolane-2-carboxamide?
The canonical SMILES for N-[1-(bromomethyl)-3-methylcyclohexyl]oxolane-2-carboxamide is CC1CCCC(CBr)(NC(=O)C2CCCO2)C1.
What is the InChIKey of N-[1-(bromomethyl)-3-methylcyclohexyl]oxolane-2-carboxamide?
The InChIKey is PYGDXNNVVVZCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO2/c1-10-4-2-6-13(8-10,9-14)15-12(16)11-5-3-7-17-11/h10-11H,2-9H2,1H3,(H,15,16).
What are the key properties of N-[1-(bromomethyl)-3-methylcyclohexyl]oxolane-2-carboxamide?
N-[1-(bromomethyl)-3-methylcyclohexyl]oxolane-2-carboxamide has a molecular weight of 304.23 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)-3-methylcyclohexyl]oxolane-2-carboxamide is sourced from PubChem (CID 114314670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).