2-[(1R,2R)-2-nitrocyclohexyl]-1-phenylethanone

C14H17NO3 — CID 101082797

IUPAC2-[(1R,2R)-2-nitrocyclohexyl]-1-phenylethanone
SMILESO=C(C[C@H]1CCCC[C@H]1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H17NO3/c16-14(11-6-2-1-3-7-11)10-12-8-4-5-9-13(12)15(17)18/h1-3,6-7,12-13H,4-5,8-10H2/t12-,13-/m1/s1
InChIKeyKBNNHKIZSBHARR-CHWSQXEVSA-N
MW247.29 g/mol
LogP3.09
Rot. Bonds4

About 2-[(1R,2R)-2-nitrocyclohexyl]-1-phenylethanone

2-[(1R,2R)-2-nitrocyclohexyl]-1-phenylethanone (PubChem CID 101082797) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-[(1R,2R)-2-nitrocyclohexyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(1R,2R)-2-nitrocyclohexyl]-1-phenylethanone
PubChem CID101082797
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-[(1R,2R)-2-nitrocyclohexyl]-1-phenylethanone
SMILESO=C(C[C@H]1CCCC[C@H]1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H17NO3/c16-14(11-6-2-1-3-7-11)10-12-8-4-5-9-13(12)15(17)18/h1-3,6-7,12-13H,4-5,8-10H2/t12-,13-/m1/s1
InChIKeyKBNNHKIZSBHARR-CHWSQXEVSA-N
XLogP3.09
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(1R,2S)-2-benzoylcyclohexyl]-1-phenylethanone
CID 15890035
2-[(1S,2R)-2-benzoylcyclohexyl]-1-phenylethanone
CID 11289756
2-(2-ethynylcyclohexyl)-1-phenylethanone
CID 163207268
2-[(1R)-2-chlorocyclopentyl]-1-phenylethanone
CID 135029704
2-cyclopentyl-1-phenylethanone;hydrochloride
CID 174593040
2-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-1-phenylethanone
CID 10921866
phenacyl 2-nitrocyclopropane-1-carboxylate
CID 55728545
2-(2-bromocyclopropyl)-1-phenylethanone
CID 174508043
cis-(2S,3R)-2-benzoyl-3-phenacylcyclohexan-1-one
CID 131848783
2-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 53411640
2-cyclopentylsulfinyl-1-phenylethanone
CID 64639576
2-[(6R)-6-phenacylpiperidin-2-yl]-1-phenylethanone
CID 59710006

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-nitrocyclohexyl]-1-phenylethanone?
The IUPAC name of 2-[(1R,2R)-2-nitrocyclohexyl]-1-phenylethanone (CID 101082797) is 2-[(1R,2R)-2-nitrocyclohexyl]-1-phenylethanone.
What is the SMILES notation for 2-[(1R,2R)-2-nitrocyclohexyl]-1-phenylethanone?
The canonical SMILES for 2-[(1R,2R)-2-nitrocyclohexyl]-1-phenylethanone is O=C(C[C@H]1CCCC[C@H]1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-[(1R,2R)-2-nitrocyclohexyl]-1-phenylethanone?
The InChIKey is KBNNHKIZSBHARR-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H17NO3/c16-14(11-6-2-1-3-7-11)10-12-8-4-5-9-13(12)15(17)18/h1-3,6-7,12-13H,4-5,8-10H2/t12-,13-/m1/s1.
What are the key properties of 2-[(1R,2R)-2-nitrocyclohexyl]-1-phenylethanone?
2-[(1R,2R)-2-nitrocyclohexyl]-1-phenylethanone has a molecular weight of 247.29 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-2-nitrocyclohexyl]-1-phenylethanone is sourced from PubChem (CID 101082797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).