2-nitropentadecane

C15H31NO2 — CID 87201105

IUPAC2-nitropentadecane
SMILESCCCCCCCCCCCCCC(C)[N+](=O)[O-]
InChIInChI=1S/C15H31NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16(17)18/h15H,3-14H2,1-2H3
InChIKeyNWYVATMCWXECLU-UHFFFAOYSA-N
MW257.42 g/mol
LogP5.35
Rot. Bonds13

About 2-nitropentadecane

2-nitropentadecane (PubChem CID 87201105) has the molecular formula C15H31NO2 and a molecular weight of 257.42 g/mol. Its IUPAC name is 2-nitropentadecane.

Molecular Properties

Compound Name2-nitropentadecane
PubChem CID87201105
Molecular FormulaC15H31NO2
Molecular Weight257.42 g/mol
Exact Mass257.24
IUPAC Name2-nitropentadecane
SMILESCCCCCCCCCCCCCC(C)[N+](=O)[O-]
InChIInChI=1S/C15H31NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16(17)18/h15H,3-14H2,1-2H3
InChIKeyNWYVATMCWXECLU-UHFFFAOYSA-N
XLogP5.35
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.42
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-nitrohexane;4-nitrononane;5-nitroundecane
CID 87201330
2-nitrohexadecane;4-nitrooctadecane;5-nitrotridecane
CID 87201243
2,4-dinitropentadecane
CID 163361803
6-nitrododecane
CID 11095997
7-nitrohexadecane
CID 87201115
9-nitrooctadecane
CID 87201118
5-nitrononadecane
CID 167528506
(3S)-2-nitroundecan-3-ol
CID 57066249
2-nitrodecan-3-ol
CID 11629807
2-nitrohexadecan-1-ol
CID 87201077
pentyl (2R,5R)-2-methyl-5-nitrohexanoate
CID 94036649
azanium;nonan-2-yl(dioctyl)phosphane;nitrate
CID 172785276

Frequently Asked Questions

What is the IUPAC name of 2-nitropentadecane?
The IUPAC name of 2-nitropentadecane (CID 87201105) is 2-nitropentadecane.
What is the SMILES notation for 2-nitropentadecane?
The canonical SMILES for 2-nitropentadecane is CCCCCCCCCCCCCC(C)[N+](=O)[O-].
What is the InChIKey of 2-nitropentadecane?
The InChIKey is NWYVATMCWXECLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16(17)18/h15H,3-14H2,1-2H3.
What are the key properties of 2-nitropentadecane?
2-nitropentadecane has a molecular weight of 257.42 g/mol, XLogP of 5.35, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitropentadecane is sourced from PubChem (CID 87201105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).