(2S)-2-[(2S)-1-methoxy-3-nitropropan-2-yl]cyclohexan-1-one

C10H17NO4 — CID 58991548

IUPAC(2S)-2-[(2S)-1-methoxy-3-nitropropan-2-yl]cyclohexan-1-one
SMILESCOC[C@H](C[N+](=O)[O-])[C@@H]1CCCCC1=O
InChIInChI=1S/C10H17NO4/c1-15-7-8(6-11(13)14)9-4-2-3-5-10(9)12/h8-9H,2-7H2,1H3/t8-,9-/m0/s1
InChIKeyPYUXZSPFOXRIOR-IUCAKERBSA-N
MW215.25 g/mol
LogP1.28
Rot. Bonds5

About (2S)-2-[(2S)-1-methoxy-3-nitropropan-2-yl]cyclohexan-1-one

(2S)-2-[(2S)-1-methoxy-3-nitropropan-2-yl]cyclohexan-1-one (PubChem CID 58991548) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is (2S)-2-[(2S)-1-methoxy-3-nitropropan-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(2S)-1-methoxy-3-nitropropan-2-yl]cyclohexan-1-one
PubChem CID58991548
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name(2S)-2-[(2S)-1-methoxy-3-nitropropan-2-yl]cyclohexan-1-one
SMILESCOC[C@H](C[N+](=O)[O-])[C@@H]1CCCCC1=O
InChIInChI=1S/C10H17NO4/c1-15-7-8(6-11(13)14)9-4-2-3-5-10(9)12/h8-9H,2-7H2,1H3/t8-,9-/m0/s1
InChIKeyPYUXZSPFOXRIOR-IUCAKERBSA-N
XLogP1.28
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-1-methoxy-3-nitropropan-2-yl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(2S)-1-methoxy-3-nitropropan-2-yl]cyclohexan-1-one (CID 58991548) is (2S)-2-[(2S)-1-methoxy-3-nitropropan-2-yl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(2S)-1-methoxy-3-nitropropan-2-yl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(2S)-1-methoxy-3-nitropropan-2-yl]cyclohexan-1-one is COC[C@H](C[N+](=O)[O-])[C@@H]1CCCCC1=O.
What is the InChIKey of (2S)-2-[(2S)-1-methoxy-3-nitropropan-2-yl]cyclohexan-1-one?
The InChIKey is PYUXZSPFOXRIOR-IUCAKERBSA-N. The full InChI is InChI=1S/C10H17NO4/c1-15-7-8(6-11(13)14)9-4-2-3-5-10(9)12/h8-9H,2-7H2,1H3/t8-,9-/m0/s1.
What are the key properties of (2S)-2-[(2S)-1-methoxy-3-nitropropan-2-yl]cyclohexan-1-one?
(2S)-2-[(2S)-1-methoxy-3-nitropropan-2-yl]cyclohexan-1-one has a molecular weight of 215.25 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-1-methoxy-3-nitropropan-2-yl]cyclohexan-1-one is sourced from PubChem (CID 58991548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).