N-[(4-bromocyclohexyl)methyl]oxane-2-carboxamide

C13H22BrNO2 — CID 106134208

IUPACN-[(4-bromocyclohexyl)methyl]oxane-2-carboxamide
SMILESO=C(NCC1CCC(Br)CC1)C1CCCCO1
InChIInChI=1S/C13H22BrNO2/c14-11-6-4-10(5-7-11)9-15-13(16)12-3-1-2-8-17-12/h10-12H,1-9H2,(H,15,16)
InChIKeyHPGIGABHEJBPIC-UHFFFAOYSA-N
MW304.23 g/mol
LogP2.63
Rot. Bonds3

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

N-[(4-bromocyclohexyl)methyl]oxane-2-carboxamide (PubChem CID 106134208) has the molecular formula C13H22BrNO2 and a molecular weight of 304.23 g/mol. Its IUPAC name is N-[(4-bromocyclohexyl)methyl]oxane-2-carboxamide.

Molecular Properties

Compound NameN-[(4-bromocyclohexyl)methyl]oxane-2-carboxamide
PubChem CID106134208
Molecular FormulaC13H22BrNO2
Molecular Weight304.23 g/mol
Exact Mass303.08
IUPAC NameN-[(4-bromocyclohexyl)methyl]oxane-2-carboxamide
SMILESO=C(NCC1CCC(Br)CC1)C1CCCCO1
InChIInChI=1S/C13H22BrNO2/c14-11-6-4-10(5-7-11)9-15-13(16)12-3-1-2-8-17-12/h10-12H,1-9H2,(H,15,16)
InChIKeyHPGIGABHEJBPIC-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-[(3-aminocyclopentyl)methyl]oxane-2-carboxamide
CID 106121843
N-(4-bromocyclohexyl)oxane-2-carboxamide
CID 114308956
N-(4-bromobutyl)oxane-2-carboxamide
CID 106845688
N-[(4-bromocyclohexyl)methyl]-2-methyloxolane-3-carboxamide
CID 106134904
N-(2-oxopropyl)oxane-2-carboxamide
CID 64997273
N-[(1-hydroxycyclopentyl)methyl]oxane-2-carboxamide
CID 65113697
N-[(1-hydroxycycloheptyl)methyl]oxane-2-carboxamide
CID 65123536
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]oxolane-2-carboxamide
CID 108922104
N-(2-amino-2-sulfanylideneethyl)oxane-2-carboxamide
CID 62212636
methyl 2-[(oxolane-2-carbonylamino)methyl]cyclohexane-1-carboxylate
CID 108745201
N-[2-(2-hydroxyethoxy)ethyl]oxane-2-carboxamide
CID 62498272
N-(2,3-dihydroxy-2-methylpropyl)oxane-2-carboxamide
CID 66169153

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromocyclohexyl)methyl]oxane-2-carboxamide?
The IUPAC name of N-[(4-bromocyclohexyl)methyl]oxane-2-carboxamide (CID 106134208) is N-[(4-bromocyclohexyl)methyl]oxane-2-carboxamide.
What is the SMILES notation for N-[(4-bromocyclohexyl)methyl]oxane-2-carboxamide?
The canonical SMILES for N-[(4-bromocyclohexyl)methyl]oxane-2-carboxamide is O=C(NCC1CCC(Br)CC1)C1CCCCO1.
What is the InChIKey of N-[(4-bromocyclohexyl)methyl]oxane-2-carboxamide?
The InChIKey is HPGIGABHEJBPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO2/c14-11-6-4-10(5-7-11)9-15-13(16)12-3-1-2-8-17-12/h10-12H,1-9H2,(H,15,16).
What are the key properties of N-[(4-bromocyclohexyl)methyl]oxane-2-carboxamide?
N-[(4-bromocyclohexyl)methyl]oxane-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-[(4-bromocyclohexyl)methyl]oxane-2-carboxamide is sourced from PubChem (CID 106134208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).