(2S)-2-[(2S)-1-nitrononan-2-yl]cyclohexan-1-one

C15H27NO3 — CID 135009691

IUPAC(2S)-2-[(2S)-1-nitrononan-2-yl]cyclohexan-1-one
SMILESCCCCCCC[C@H](C[N+](=O)[O-])[C@@H]1CCCCC1=O
InChIInChI=1S/C15H27NO3/c1-2-3-4-5-6-9-13(12-16(18)19)14-10-7-8-11-15(14)17/h13-14H,2-12H2,1H3/t13-,14+/m1/s1
InChIKeyVPXXBSUJQGUVNG-KGLIPLIRSA-N
MW269.38 g/mol
LogP4.00
Rot. Bonds9

About (2S)-2-[(2S)-1-nitrononan-2-yl]cyclohexan-1-one

(2S)-2-[(2S)-1-nitrononan-2-yl]cyclohexan-1-one (PubChem CID 135009691) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is (2S)-2-[(2S)-1-nitrononan-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(2S)-1-nitrononan-2-yl]cyclohexan-1-one
PubChem CID135009691
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name(2S)-2-[(2S)-1-nitrononan-2-yl]cyclohexan-1-one
SMILESCCCCCCC[C@H](C[N+](=O)[O-])[C@@H]1CCCCC1=O
InChIInChI=1S/C15H27NO3/c1-2-3-4-5-6-9-13(12-16(18)19)14-10-7-8-11-15(14)17/h13-14H,2-12H2,1H3/t13-,14+/m1/s1
InChIKeyVPXXBSUJQGUVNG-KGLIPLIRSA-N
XLogP4.00
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-nitrononan-2-yl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(2S)-1-nitrononan-2-yl]cyclohexan-1-one (CID 135009691) is (2S)-2-[(2S)-1-nitrononan-2-yl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(2S)-1-nitrononan-2-yl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(2S)-1-nitrononan-2-yl]cyclohexan-1-one is CCCCCCC[C@H](C[N+](=O)[O-])[C@@H]1CCCCC1=O.
What is the InChIKey of (2S)-2-[(2S)-1-nitrononan-2-yl]cyclohexan-1-one?
The InChIKey is VPXXBSUJQGUVNG-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H27NO3/c1-2-3-4-5-6-9-13(12-16(18)19)14-10-7-8-11-15(14)17/h13-14H,2-12H2,1H3/t13-,14+/m1/s1.
What are the key properties of (2S)-2-[(2S)-1-nitrononan-2-yl]cyclohexan-1-one?
(2S)-2-[(2S)-1-nitrononan-2-yl]cyclohexan-1-one has a molecular weight of 269.38 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-1-nitrononan-2-yl]cyclohexan-1-one is sourced from PubChem (CID 135009691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).