2-nitrohexadecane;4-nitrooctadecane;5-nitrotridecane

C47H97N3O6 — CID 87201243

IUPAC2-nitrohexadecane;4-nitrooctadecane;5-nitrotridecane
SMILESCCCCCCCCC(CCCC)[N+](=O)[O-].CCCCCCCCCCCCCCC(C)[N+](=O)[O-].CCCCCCCCCCCCCCC(CCC)[N+](=O)[O-]
InChIInChI=1S/C18H37NO2.C16H33NO2.C13H27NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-18(16-4-2)19(20)21;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17(18)19;1-3-5-7-8-9-10-12-13(14(15)16)11-6-4-2/h18H,3-17H2,1-2H3;16H,3-15H2,1-2H3;13H,3-12H2,1-2H3
InChIKeyKBBBXFVMFKMABS-UHFFFAOYSA-N
MW800.31 g/mol
LogP16.84
Rot. Bonds41

About 2-nitrohexadecane;4-nitrooctadecane;5-nitrotridecane

2-nitrohexadecane;4-nitrooctadecane;5-nitrotridecane (PubChem CID 87201243) has the molecular formula C47H97N3O6 and a molecular weight of 800.31 g/mol. Its IUPAC name is 2-nitrohexadecane;4-nitrooctadecane;5-nitrotridecane.

Molecular Properties

Compound Name2-nitrohexadecane;4-nitrooctadecane;5-nitrotridecane
PubChem CID87201243
Molecular FormulaC47H97N3O6
Molecular Weight800.31 g/mol
Exact Mass799.74
IUPAC Name2-nitrohexadecane;4-nitrooctadecane;5-nitrotridecane
SMILESCCCCCCCCC(CCCC)[N+](=O)[O-].CCCCCCCCCCCCCCC(C)[N+](=O)[O-].CCCCCCCCCCCCCCC(CCC)[N+](=O)[O-]
InChIInChI=1S/C18H37NO2.C16H33NO2.C13H27NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-18(16-4-2)19(20)21;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17(18)19;1-3-5-7-8-9-10-12-13(14(15)16)11-6-4-2/h18H,3-17H2,1-2H3;16H,3-15H2,1-2H3;13H,3-12H2,1-2H3
InChIKeyKBBBXFVMFKMABS-UHFFFAOYSA-N
XLogP16.84
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.31
LogP ≤ 516.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-nitropentadecane
CID 87201105
5-nitrononadecane
CID 167528506
6-nitrododecane
CID 11095997
7-nitrohexadecane
CID 87201115
9-nitrooctadecane
CID 87201118
2,4-dinitropentadecane
CID 163361803
1-nitroheptane;5-nitrononane;6-nitroundecane
CID 87201345
9-nitroheptadecane;6-nitropentadecane;1-nitrotridecane
CID 87201342
2-nitrohexadecan-1-ol
CID 87201077
12-nitroicosanoic acid
CID 89267062
8-nitropentadec-1-ene
CID 123331556

Frequently Asked Questions

What is the IUPAC name of 2-nitrohexadecane;4-nitrooctadecane;5-nitrotridecane?
The IUPAC name of 2-nitrohexadecane;4-nitrooctadecane;5-nitrotridecane (CID 87201243) is 2-nitrohexadecane;4-nitrooctadecane;5-nitrotridecane.
What is the SMILES notation for 2-nitrohexadecane;4-nitrooctadecane;5-nitrotridecane?
The canonical SMILES for 2-nitrohexadecane;4-nitrooctadecane;5-nitrotridecane is CCCCCCCCC(CCCC)[N+](=O)[O-].CCCCCCCCCCCCCCC(C)[N+](=O)[O-].CCCCCCCCCCCCCCC(CCC)[N+](=O)[O-].
What is the InChIKey of 2-nitrohexadecane;4-nitrooctadecane;5-nitrotridecane?
The InChIKey is KBBBXFVMFKMABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO2.C16H33NO2.C13H27NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-18(16-4-2)19(20)21;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17(18)19;1-3-5-7-8-9-10-12-13(14(15)16)11-6-4-2/h18H,3-17H2,1-2H3;16H,3-15H2,1-2H3;13H,3-12H2,1-2H3.
What are the key properties of 2-nitrohexadecane;4-nitrooctadecane;5-nitrotridecane?
2-nitrohexadecane;4-nitrooctadecane;5-nitrotridecane has a molecular weight of 800.31 g/mol, XLogP of 16.84, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrohexadecane;4-nitrooctadecane;5-nitrotridecane is sourced from PubChem (CID 87201243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).