azanium 3-nitrohexan-2-one

C6H15N2O3+ — CID 21488796

IUPACazanium 3-nitrohexan-2-one
SMILESCCCC(C(C)=O)[N+](=O)[O-].[NH4+]
InChIInChI=1S/C6H11NO3.H3N/c1-3-4-6(5(2)8)7(9)10;/h6H,3-4H2,1-2H3;1H3/p+1
InChIKeyNXPMNTVHNKIDRP-UHFFFAOYSA-O
MW163.20 g/mol
LogP1.40
Rot. Bonds4

About azanium 3-nitrohexan-2-one

azanium 3-nitrohexan-2-one (PubChem CID 21488796) has the molecular formula C6H15N2O3+ and a molecular weight of 163.20 g/mol. Its IUPAC name is azanium 3-nitrohexan-2-one.

Molecular Properties

Compound Nameazanium 3-nitrohexan-2-one
PubChem CID21488796
Molecular FormulaC6H15N2O3+
Molecular Weight163.20 g/mol
Exact Mass163.11
IUPAC Nameazanium 3-nitrohexan-2-one
SMILESCCCC(C(C)=O)[N+](=O)[O-].[NH4+]
InChIInChI=1S/C6H11NO3.H3N/c1-3-4-6(5(2)8)7(9)10;/h6H,3-4H2,1-2H3;1H3/p+1
InChIKeyNXPMNTVHNKIDRP-UHFFFAOYSA-O
XLogP1.40
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 51.40
H-Bond Donors ≤ 51
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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Related Compounds

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acetic acid;2-nitrohexan-3-ol
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azanium 5-nitrododecan-4-one
CID 21447408
4-nitrononan-3-one
CID 13140430
3-hydroxyhexan-2-one
CID 15525237
10-nitrooctadecan-9-one
CID 174715744
N,N-diethyl-2-nitrohexanamide
CID 15581421
ethyl 4-methyl-2-nitropent-4-enoate
CID 13331830
CID 88819167
CID 88819167
5-nitrooctan-4-ol
CID 22274844

Frequently Asked Questions

What is the IUPAC name of azanium 3-nitrohexan-2-one?
The IUPAC name of azanium 3-nitrohexan-2-one (CID 21488796) is azanium 3-nitrohexan-2-one.
What is the SMILES notation for azanium 3-nitrohexan-2-one?
The canonical SMILES for azanium 3-nitrohexan-2-one is CCCC(C(C)=O)[N+](=O)[O-].[NH4+].
What is the InChIKey of azanium 3-nitrohexan-2-one?
The InChIKey is NXPMNTVHNKIDRP-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H11NO3.H3N/c1-3-4-6(5(2)8)7(9)10;/h6H,3-4H2,1-2H3;1H3/p+1.
What are the key properties of azanium 3-nitrohexan-2-one?
azanium 3-nitrohexan-2-one has a molecular weight of 163.20 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3-nitrohexan-2-one is sourced from PubChem (CID 21488796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).