(2S)-2-[(2S)-3-methyl-1-nitrobutan-2-yl]cyclohexan-1-one

C11H19NO3 — CID 11715467

IUPAC(2S)-2-[(2S)-3-methyl-1-nitrobutan-2-yl]cyclohexan-1-one
SMILESCC(C)[C@H](C[N+](=O)[O-])[C@@H]1CCCCC1=O
InChIInChI=1S/C11H19NO3/c1-8(2)10(7-12(14)15)9-5-3-4-6-11(9)13/h8-10H,3-7H2,1-2H3/t9-,10-/m0/s1
InChIKeyMHTCGVSOAYGXFG-UWVGGRQHSA-N
MW213.28 g/mol
LogP2.29
Rot. Bonds4

About (2S)-2-[(2S)-3-methyl-1-nitrobutan-2-yl]cyclohexan-1-one

(2S)-2-[(2S)-3-methyl-1-nitrobutan-2-yl]cyclohexan-1-one (PubChem CID 11715467) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is (2S)-2-[(2S)-3-methyl-1-nitrobutan-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(2S)-3-methyl-1-nitrobutan-2-yl]cyclohexan-1-one
PubChem CID11715467
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name(2S)-2-[(2S)-3-methyl-1-nitrobutan-2-yl]cyclohexan-1-one
SMILESCC(C)[C@H](C[N+](=O)[O-])[C@@H]1CCCCC1=O
InChIInChI=1S/C11H19NO3/c1-8(2)10(7-12(14)15)9-5-3-4-6-11(9)13/h8-10H,3-7H2,1-2H3/t9-,10-/m0/s1
InChIKeyMHTCGVSOAYGXFG-UWVGGRQHSA-N
XLogP2.29
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.29
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-3-methyl-1-nitrobutan-2-yl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(2S)-3-methyl-1-nitrobutan-2-yl]cyclohexan-1-one (CID 11715467) is (2S)-2-[(2S)-3-methyl-1-nitrobutan-2-yl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(2S)-3-methyl-1-nitrobutan-2-yl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(2S)-3-methyl-1-nitrobutan-2-yl]cyclohexan-1-one is CC(C)[C@H](C[N+](=O)[O-])[C@@H]1CCCCC1=O.
What is the InChIKey of (2S)-2-[(2S)-3-methyl-1-nitrobutan-2-yl]cyclohexan-1-one?
The InChIKey is MHTCGVSOAYGXFG-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H19NO3/c1-8(2)10(7-12(14)15)9-5-3-4-6-11(9)13/h8-10H,3-7H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[(2S)-3-methyl-1-nitrobutan-2-yl]cyclohexan-1-one?
(2S)-2-[(2S)-3-methyl-1-nitrobutan-2-yl]cyclohexan-1-one has a molecular weight of 213.28 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-3-methyl-1-nitrobutan-2-yl]cyclohexan-1-one is sourced from PubChem (CID 11715467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).