1-nitroheptadecan-1-one

C17H33NO3 — CID 140981948

IUPAC1-nitroheptadecan-1-one
SMILESCCCCCCCCCCCCCCCCC(=O)[N+](=O)[O-]
InChIInChI=1S/C17H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h2-16H2,1H3
InChIKeyXJYJMRLZJSHTNI-UHFFFAOYSA-N
MW299.46 g/mol
LogP5.66
Rot. Bonds15

About 1-nitroheptadecan-1-one

1-nitroheptadecan-1-one (PubChem CID 140981948) has the molecular formula C17H33NO3 and a molecular weight of 299.46 g/mol. Its IUPAC name is 1-nitroheptadecan-1-one.

Molecular Properties

Compound Name1-nitroheptadecan-1-one
PubChem CID140981948
Molecular FormulaC17H33NO3
Molecular Weight299.46 g/mol
Exact Mass299.25
IUPAC Name1-nitroheptadecan-1-one
SMILESCCCCCCCCCCCCCCCCC(=O)[N+](=O)[O-]
InChIInChI=1S/C17H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h2-16H2,1H3
InChIKeyXJYJMRLZJSHTNI-UHFFFAOYSA-N
XLogP5.66
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.46
LogP ≤ 55.66
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

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nitric acid;octadecanoic acid
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nonatriacontane-16,17-dione
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pentakis(cadmium(2+));decakis(decanoate)
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azane;1-nitrohexadecan-2-one
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CID 13130340
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CID 87085916
CID 87085916
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CID 87384567
CID 87384567

Frequently Asked Questions

What is the IUPAC name of 1-nitroheptadecan-1-one?
The IUPAC name of 1-nitroheptadecan-1-one (CID 140981948) is 1-nitroheptadecan-1-one.
What is the SMILES notation for 1-nitroheptadecan-1-one?
The canonical SMILES for 1-nitroheptadecan-1-one is CCCCCCCCCCCCCCCCC(=O)[N+](=O)[O-].
What is the InChIKey of 1-nitroheptadecan-1-one?
The InChIKey is XJYJMRLZJSHTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h2-16H2,1H3.
What are the key properties of 1-nitroheptadecan-1-one?
1-nitroheptadecan-1-one has a molecular weight of 299.46 g/mol, XLogP of 5.66, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitroheptadecan-1-one is sourced from PubChem (CID 140981948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).