2-nitrohexane;4-nitrononane;5-nitroundecane

C26H55N3O6 — CID 87201330

IUPAC2-nitrohexane;4-nitrononane;5-nitroundecane
SMILESCCCCC(C)[N+](=O)[O-].CCCCCC(CCC)[N+](=O)[O-].CCCCCCC(CCCC)[N+](=O)[O-]
InChIInChI=1S/C11H23NO2.C9H19NO2.C6H13NO2/c1-3-5-7-8-10-11(12(13)14)9-6-4-2;1-3-5-6-8-9(7-4-2)10(11)12;1-3-4-5-6(2)7(8)9/h11H,3-10H2,1-2H3;9H,3-8H2,1-2H3;6H,3-5H2,1-2H3
InChIKeyFCBHMKNBWPTMON-UHFFFAOYSA-N
MW505.74 g/mol
LogP8.65
Rot. Bonds20

About 2-nitrohexane;4-nitrononane;5-nitroundecane

2-nitrohexane;4-nitrononane;5-nitroundecane (PubChem CID 87201330) has the molecular formula C26H55N3O6 and a molecular weight of 505.74 g/mol. Its IUPAC name is 2-nitrohexane;4-nitrononane;5-nitroundecane.

Molecular Properties

Compound Name2-nitrohexane;4-nitrononane;5-nitroundecane
PubChem CID87201330
Molecular FormulaC26H55N3O6
Molecular Weight505.74 g/mol
Exact Mass505.41
IUPAC Name2-nitrohexane;4-nitrononane;5-nitroundecane
SMILESCCCCC(C)[N+](=O)[O-].CCCCCC(CCC)[N+](=O)[O-].CCCCCCC(CCCC)[N+](=O)[O-]
InChIInChI=1S/C11H23NO2.C9H19NO2.C6H13NO2/c1-3-5-7-8-10-11(12(13)14)9-6-4-2;1-3-5-6-8-9(7-4-2)10(11)12;1-3-4-5-6(2)7(8)9/h11H,3-10H2,1-2H3;9H,3-8H2,1-2H3;6H,3-5H2,1-2H3
InChIKeyFCBHMKNBWPTMON-UHFFFAOYSA-N
XLogP8.65
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.74
LogP ≤ 58.65
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-nitrohexadecane;4-nitrooctadecane;5-nitrotridecane
CID 87201243
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-nitrohexane;4-nitrononane;5-nitroundecane?
The IUPAC name of 2-nitrohexane;4-nitrononane;5-nitroundecane (CID 87201330) is 2-nitrohexane;4-nitrononane;5-nitroundecane.
What is the SMILES notation for 2-nitrohexane;4-nitrononane;5-nitroundecane?
The canonical SMILES for 2-nitrohexane;4-nitrononane;5-nitroundecane is CCCCC(C)[N+](=O)[O-].CCCCCC(CCC)[N+](=O)[O-].CCCCCCC(CCCC)[N+](=O)[O-].
What is the InChIKey of 2-nitrohexane;4-nitrononane;5-nitroundecane?
The InChIKey is FCBHMKNBWPTMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2.C9H19NO2.C6H13NO2/c1-3-5-7-8-10-11(12(13)14)9-6-4-2;1-3-5-6-8-9(7-4-2)10(11)12;1-3-4-5-6(2)7(8)9/h11H,3-10H2,1-2H3;9H,3-8H2,1-2H3;6H,3-5H2,1-2H3.
What are the key properties of 2-nitrohexane;4-nitrononane;5-nitroundecane?
2-nitrohexane;4-nitrononane;5-nitroundecane has a molecular weight of 505.74 g/mol, XLogP of 8.65, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrohexane;4-nitrononane;5-nitroundecane is sourced from PubChem (CID 87201330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).