2-nitrodecan-3-one

C10H19NO3 — CID 13130340

IUPAC2-nitrodecan-3-one
SMILESCCCCCCCC(=O)C(C)[N+](=O)[O-]
InChIInChI=1S/C10H19NO3/c1-3-4-5-6-7-8-10(12)9(2)11(13)14/h9H,3-8H2,1-2H3
InChIKeyDLAJTOMWQHGXJZ-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.58
Rot. Bonds8

About 2-nitrodecan-3-one

2-nitrodecan-3-one (PubChem CID 13130340) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-nitrodecan-3-one.

Molecular Properties

Compound Name2-nitrodecan-3-one
PubChem CID13130340
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name2-nitrodecan-3-one
SMILESCCCCCCCC(=O)C(C)[N+](=O)[O-]
InChIInChI=1S/C10H19NO3/c1-3-4-5-6-7-8-10(12)9(2)11(13)14/h9H,3-8H2,1-2H3
InChIKeyDLAJTOMWQHGXJZ-UHFFFAOYSA-N
XLogP2.58
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.58
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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Related Compounds

10-nitrooctadecan-9-one
CID 174715744
25-methylnonatetracontane-24,26-dione
CID 173069947
2-methylhexadecan-3-one
CID 58030381
2-hydroxyicosan-3-one
CID 57023276
2-chloroheptadecan-3-one
CID 88651520
1-nitroheptadecan-1-one
CID 140981948
(3S)-2,3-dimethylnonadecan-4-one
CID 174010260
barium(2+);hydride;4-nitrodecan-5-one
CID 173462508
nitric acid;octadecanoic acid
CID 87918075
[(2R)-3-oxooctadecan-2-yl]azanium chloride
CID 158532608
sodium;hydride;2-hydroxytetradecan-3-one
CID 173221768
octadecane-9,10-dione
CID 10902085

Frequently Asked Questions

What is the IUPAC name of 2-nitrodecan-3-one?
The IUPAC name of 2-nitrodecan-3-one (CID 13130340) is 2-nitrodecan-3-one.
What is the SMILES notation for 2-nitrodecan-3-one?
The canonical SMILES for 2-nitrodecan-3-one is CCCCCCCC(=O)C(C)[N+](=O)[O-].
What is the InChIKey of 2-nitrodecan-3-one?
The InChIKey is DLAJTOMWQHGXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-3-4-5-6-7-8-10(12)9(2)11(13)14/h9H,3-8H2,1-2H3.
What are the key properties of 2-nitrodecan-3-one?
2-nitrodecan-3-one has a molecular weight of 201.27 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrodecan-3-one is sourced from PubChem (CID 13130340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).