N-[(4-bromocyclohexyl)methyl]-2-methyloxolane-3-carboxamide

C13H22BrNO2 — CID 106134904

IUPACN-[(4-bromocyclohexyl)methyl]-2-methyloxolane-3-carboxamide
SMILESCC1OCCC1C(=O)NCC1CCC(Br)CC1
InChIInChI=1S/C13H22BrNO2/c1-9-12(6-7-17-9)13(16)15-8-10-2-4-11(14)5-3-10/h9-12H,2-8H2,1H3,(H,15,16)
InChIKeyXONDIMZQDHGUAX-UHFFFAOYSA-N
MW304.23 g/mol
LogP2.48
Rot. Bonds3

About N-[(4-bromocyclohexyl)methyl]-2-methyloxolane-3-carboxamide

N-[(4-bromocyclohexyl)methyl]-2-methyloxolane-3-carboxamide (PubChem CID 106134904) has the molecular formula C13H22BrNO2 and a molecular weight of 304.23 g/mol. Its IUPAC name is N-[(4-bromocyclohexyl)methyl]-2-methyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-[(4-bromocyclohexyl)methyl]-2-methyloxolane-3-carboxamide
PubChem CID106134904
Molecular FormulaC13H22BrNO2
Molecular Weight304.23 g/mol
Exact Mass303.08
IUPAC NameN-[(4-bromocyclohexyl)methyl]-2-methyloxolane-3-carboxamide
SMILESCC1OCCC1C(=O)NCC1CCC(Br)CC1
InChIInChI=1S/C13H22BrNO2/c1-9-12(6-7-17-9)13(16)15-8-10-2-4-11(14)5-3-10/h9-12H,2-8H2,1H3,(H,15,16)
InChIKeyXONDIMZQDHGUAX-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
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-[(3-aminocyclohexyl)methyl]-2-methyloxolane-3-carboxamide
CID 106123142
N-ethyl-2-methyloxolane-3-carboxamide
CID 79758522
2-[(2-methyloxolane-3-carbonyl)amino]acetic acid
CID 79750229
2-methyl-N-prop-2-ynyloxolane-3-carboxamide
CID 79762562
N-[(4-bromocyclohexyl)methyl]oxane-2-carboxamide
CID 106134208
N-[(2-chlorocyclopentyl)methyl]-2-methyloxolane-3-carboxamide
CID 114303020
methyl 2-iodo-3-[(2-methyloxolane-3-carbonyl)amino]propanoate
CID 103493206
N-(5-bromo-2,2-dimethylpentyl)-2-methyloxolane-3-carboxamide
CID 106145624
2-methyl-N-pent-4-ynyloxolane-3-carboxamide
CID 103894078
N-[(1-hydroxy-3-methylcyclohexyl)methyl]-2-methyloxolane-3-carboxamide
CID 79758864
N-[2-(2-bromoethyl)pentyl]-2-methyloxolane-3-carboxamide
CID 106118030
N-[(4-hydroxyphenyl)methyl]-2-methyloxolane-3-carboxamide
CID 113347521

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromocyclohexyl)methyl]-2-methyloxolane-3-carboxamide?
The IUPAC name of N-[(4-bromocyclohexyl)methyl]-2-methyloxolane-3-carboxamide (CID 106134904) is N-[(4-bromocyclohexyl)methyl]-2-methyloxolane-3-carboxamide.
What is the SMILES notation for N-[(4-bromocyclohexyl)methyl]-2-methyloxolane-3-carboxamide?
The canonical SMILES for N-[(4-bromocyclohexyl)methyl]-2-methyloxolane-3-carboxamide is CC1OCCC1C(=O)NCC1CCC(Br)CC1.
What is the InChIKey of N-[(4-bromocyclohexyl)methyl]-2-methyloxolane-3-carboxamide?
The InChIKey is XONDIMZQDHGUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO2/c1-9-12(6-7-17-9)13(16)15-8-10-2-4-11(14)5-3-10/h9-12H,2-8H2,1H3,(H,15,16).
What are the key properties of N-[(4-bromocyclohexyl)methyl]-2-methyloxolane-3-carboxamide?
N-[(4-bromocyclohexyl)methyl]-2-methyloxolane-3-carboxamide has a molecular weight of 304.23 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromocyclohexyl)methyl]-2-methyloxolane-3-carboxamide is sourced from PubChem (CID 106134904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).