azane;1-nitrohexadecan-2-one

C16H34N2O3 — CID 88819593

IUPACazane;1-nitrohexadecan-2-one
SMILESCCCCCCCCCCCCCCC(=O)C[N+](=O)[O-].N
InChIInChI=1S/C16H31NO3.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20;/h2-15H2,1H3;1H3
InChIKeyQEMWLSOPSBWEJX-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.09
Rot. Bonds15

About azane;1-nitrohexadecan-2-one

azane;1-nitrohexadecan-2-one (PubChem CID 88819593) has the molecular formula C16H34N2O3 and a molecular weight of 302.46 g/mol. Its IUPAC name is azane;1-nitrohexadecan-2-one.

Molecular Properties

Compound Nameazane;1-nitrohexadecan-2-one
PubChem CID88819593
Molecular FormulaC16H34N2O3
Molecular Weight302.46 g/mol
Exact Mass302.26
IUPAC Nameazane;1-nitrohexadecan-2-one
SMILESCCCCCCCCCCCCCCC(=O)C[N+](=O)[O-].N
InChIInChI=1S/C16H31NO3.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20;/h2-15H2,1H3;1H3
InChIKeyQEMWLSOPSBWEJX-UHFFFAOYSA-N
XLogP5.09
TPSA95.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
(NE)-N-(1-nitrodecan-2-ylidene)hydroxylamine
CID 88790872
dodecan-5-one
CID 29771
1-nitroheptadecan-1-one
CID 140981948
nitric acid;octadecanoic acid
CID 87918075
ethene;tridecan-7-one
CID 159715360

Frequently Asked Questions

What is the IUPAC name of azane;1-nitrohexadecan-2-one?
The IUPAC name of azane;1-nitrohexadecan-2-one (CID 88819593) is azane;1-nitrohexadecan-2-one.
What is the SMILES notation for azane;1-nitrohexadecan-2-one?
The canonical SMILES for azane;1-nitrohexadecan-2-one is CCCCCCCCCCCCCCC(=O)C[N+](=O)[O-].N.
What is the InChIKey of azane;1-nitrohexadecan-2-one?
The InChIKey is QEMWLSOPSBWEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20;/h2-15H2,1H3;1H3.
What are the key properties of azane;1-nitrohexadecan-2-one?
azane;1-nitrohexadecan-2-one has a molecular weight of 302.46 g/mol, XLogP of 5.09, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-nitrohexadecan-2-one is sourced from PubChem (CID 88819593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).