[(2S)-1-nitropropan-2-yl]cyclohexane

C9H17NO2 — CID 134994410

IUPAC[(2S)-1-nitropropan-2-yl]cyclohexane
SMILESC[C@H](C[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C9H17NO2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h8-9H,2-7H2,1H3/t8-/m1/s1
InChIKeyJSDPDWWNZMWZDB-MRVPVSSYSA-N
MW171.24 g/mol
LogP2.48
Rot. Bonds3

About [(2S)-1-nitropropan-2-yl]cyclohexane

[(2S)-1-nitropropan-2-yl]cyclohexane (PubChem CID 134994410) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is [(2S)-1-nitropropan-2-yl]cyclohexane.

Molecular Properties

Compound Name[(2S)-1-nitropropan-2-yl]cyclohexane
PubChem CID134994410
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name[(2S)-1-nitropropan-2-yl]cyclohexane
SMILESC[C@H](C[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C9H17NO2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h8-9H,2-7H2,1H3/t8-/m1/s1
InChIKeyJSDPDWWNZMWZDB-MRVPVSSYSA-N
XLogP2.48
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

butan-2-ylcyclohexadecane
CID 123713671
3-cyclohexylbutanoate
CID 3992120
(2S)-2-cycloheptylpropan-1-amine
CID 96634967
(2R)-2-cyclohexylpropan-1-ol
CID 10176192
butan-2-ylcyclohexane;ethane
CID 143005290
tert-butyl N-[(1R)-1-cyclohexyl-2-nitroethyl]carbamate
CID 71474893
6-cyclohexyl-2-methylheptane-3,4-dione
CID 158402815
2-cyclohexylpropan-1-amine;hydrochloride
CID 24837056
butan-2-ylcyclohexane;ethane;propane
CID 143477078
3-(1-nitropropan-2-yl)-1,4-dioxaspiro[4.5]decane
CID 604101
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-nitroethane
CID 67698310
butan-2-ylcyclopentane;ethane
CID 143236269

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-nitropropan-2-yl]cyclohexane?
The IUPAC name of [(2S)-1-nitropropan-2-yl]cyclohexane (CID 134994410) is [(2S)-1-nitropropan-2-yl]cyclohexane.
What is the SMILES notation for [(2S)-1-nitropropan-2-yl]cyclohexane?
The canonical SMILES for [(2S)-1-nitropropan-2-yl]cyclohexane is C[C@H](C[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of [(2S)-1-nitropropan-2-yl]cyclohexane?
The InChIKey is JSDPDWWNZMWZDB-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h8-9H,2-7H2,1H3/t8-/m1/s1.
What are the key properties of [(2S)-1-nitropropan-2-yl]cyclohexane?
[(2S)-1-nitropropan-2-yl]cyclohexane has a molecular weight of 171.24 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-nitropropan-2-yl]cyclohexane is sourced from PubChem (CID 134994410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).