N-[(1R,3R)-3-bromo-4-oxocyclohexyl]acetamide

C8H12BrNO2 — CID 97107697

IUPACN-[(1R,3R)-3-bromo-4-oxocyclohexyl]acetamide
SMILESCC(=O)N[C@@H]1CCC(=O)[C@H](Br)C1
InChIInChI=1S/C8H12BrNO2/c1-5(11)10-6-2-3-8(12)7(9)4-6/h6-7H,2-4H2,1H3,(H,10,11)/t6-,7-/m1/s1
InChIKeyWBTGJPGTKKCSKY-RNFRBKRXSA-N
MW234.09 g/mol
LogP1.01
Rot. Bonds1

About N-[(1R,3R)-3-bromo-4-oxocyclohexyl]acetamide

N-[(1R,3R)-3-bromo-4-oxocyclohexyl]acetamide (PubChem CID 97107697) has the molecular formula C8H12BrNO2 and a molecular weight of 234.09 g/mol. Its IUPAC name is N-[(1R,3R)-3-bromo-4-oxocyclohexyl]acetamide.

Molecular Properties

Compound NameN-[(1R,3R)-3-bromo-4-oxocyclohexyl]acetamide
PubChem CID97107697
Molecular FormulaC8H12BrNO2
Molecular Weight234.09 g/mol
Exact Mass233.01
IUPAC NameN-[(1R,3R)-3-bromo-4-oxocyclohexyl]acetamide
SMILESCC(=O)N[C@@H]1CCC(=O)[C@H](Br)C1
InChIInChI=1S/C8H12BrNO2/c1-5(11)10-6-2-3-8(12)7(9)4-6/h6-7H,2-4H2,1H3,(H,10,11)/t6-,7-/m1/s1
InChIKeyWBTGJPGTKKCSKY-RNFRBKRXSA-N
XLogP1.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.09
LogP ≤ 51.01
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-[(1R,3S)-3-(methylamino)cyclopentyl]acetamide
CID 139574017
N-[(3aR,5R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]acetamide
CID 131102398
N-(3,6-dimethylcycloheptyl)acetamide
CID 89468976
cis-(1R,3S)-3-acetamidocyclopentane-1-carboxylic acid
CID 106320767
N-(6-oxocyclododecyl)acetamide
CID 117071051
N-[(2S,6R)-2,6-dimethylpiperidin-4-yl]acetamide
CID 59032904
N-(3-propan-2-ylcyclobutyl)acetamide
CID 59410589
4-amino-2-bromocyclohexan-1-one
CID 25005734
N-[(3S)-3-methylcyclohexyl]acetamide
CID 143244343
N-[(1R,3S)-3-hydroxycyclohexyl]acetamide
CID 121286290
N-[(1R,3R)-3-hydroxycyclohexyl]acetamide
CID 130005028
N-[3-(bromomethyl)cyclohexyl]acetamide
CID 130538222

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R)-3-bromo-4-oxocyclohexyl]acetamide?
The IUPAC name of N-[(1R,3R)-3-bromo-4-oxocyclohexyl]acetamide (CID 97107697) is N-[(1R,3R)-3-bromo-4-oxocyclohexyl]acetamide.
What is the SMILES notation for N-[(1R,3R)-3-bromo-4-oxocyclohexyl]acetamide?
The canonical SMILES for N-[(1R,3R)-3-bromo-4-oxocyclohexyl]acetamide is CC(=O)N[C@@H]1CCC(=O)[C@H](Br)C1.
What is the InChIKey of N-[(1R,3R)-3-bromo-4-oxocyclohexyl]acetamide?
The InChIKey is WBTGJPGTKKCSKY-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H12BrNO2/c1-5(11)10-6-2-3-8(12)7(9)4-6/h6-7H,2-4H2,1H3,(H,10,11)/t6-,7-/m1/s1.
What are the key properties of N-[(1R,3R)-3-bromo-4-oxocyclohexyl]acetamide?
N-[(1R,3R)-3-bromo-4-oxocyclohexyl]acetamide has a molecular weight of 234.09 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R)-3-bromo-4-oxocyclohexyl]acetamide is sourced from PubChem (CID 97107697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).