1-nitroheptane;5-nitrononane;6-nitroundecane

C27H57N3O6 — CID 87201345

IUPAC1-nitroheptane;5-nitrononane;6-nitroundecane
SMILESCCCCC(CCCC)[N+](=O)[O-].CCCCCC(CCCCC)[N+](=O)[O-].CCCCCCC[N+](=O)[O-]
InChIInChI=1S/C11H23NO2.C9H19NO2.C7H15NO2/c1-3-5-7-9-11(12(13)14)10-8-6-4-2;1-3-5-7-9(10(11)12)8-6-4-2;1-2-3-4-5-6-7-8(9)10/h11H,3-10H2,1-2H3;9H,3-8H2,1-2H3;2-7H2,1H3
InChIKeyAWZPEDCAZDXQDK-UHFFFAOYSA-N
MW519.77 g/mol
LogP9.04
Rot. Bonds22

About 1-nitroheptane;5-nitrononane;6-nitroundecane

1-nitroheptane;5-nitrononane;6-nitroundecane (PubChem CID 87201345) has the molecular formula C27H57N3O6 and a molecular weight of 519.77 g/mol. Its IUPAC name is 1-nitroheptane;5-nitrononane;6-nitroundecane.

Molecular Properties

Compound Name1-nitroheptane;5-nitrononane;6-nitroundecane
PubChem CID87201345
Molecular FormulaC27H57N3O6
Molecular Weight519.77 g/mol
Exact Mass519.42
IUPAC Name1-nitroheptane;5-nitrononane;6-nitroundecane
SMILESCCCCC(CCCC)[N+](=O)[O-].CCCCCC(CCCCC)[N+](=O)[O-].CCCCCCC[N+](=O)[O-]
InChIInChI=1S/C11H23NO2.C9H19NO2.C7H15NO2/c1-3-5-7-9-11(12(13)14)10-8-6-4-2;1-3-5-7-9(10(11)12)8-6-4-2;1-2-3-4-5-6-7-8(9)10/h11H,3-10H2,1-2H3;9H,3-8H2,1-2H3;2-7H2,1H3
InChIKeyAWZPEDCAZDXQDK-UHFFFAOYSA-N
XLogP9.04
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.77
LogP ≤ 59.04
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

9-nitroheptadecane;6-nitropentadecane;1-nitrotridecane
CID 87201342
5-nitrononadecane
CID 167528506
6-nitrododecane
CID 11095997
7-nitrohexadecane
CID 87201115
9-nitrooctadecane
CID 87201118
1-nitrotriacontane
CID 154217337
2-nitrohexadecane;4-nitrooctadecane;5-nitrotridecane
CID 87201243
2-nitrohexane;4-nitrononane;5-nitroundecane
CID 87201330
2-nitrohexadecan-1-ol
CID 87201077
1,2-dinitrohexane
CID 13130230
12-nitroicosanoic acid
CID 89267062
8-nitropentadec-1-ene
CID 123331556

Frequently Asked Questions

What is the IUPAC name of 1-nitroheptane;5-nitrononane;6-nitroundecane?
The IUPAC name of 1-nitroheptane;5-nitrononane;6-nitroundecane (CID 87201345) is 1-nitroheptane;5-nitrononane;6-nitroundecane.
What is the SMILES notation for 1-nitroheptane;5-nitrononane;6-nitroundecane?
The canonical SMILES for 1-nitroheptane;5-nitrononane;6-nitroundecane is CCCCC(CCCC)[N+](=O)[O-].CCCCCC(CCCCC)[N+](=O)[O-].CCCCCCC[N+](=O)[O-].
What is the InChIKey of 1-nitroheptane;5-nitrononane;6-nitroundecane?
The InChIKey is AWZPEDCAZDXQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2.C9H19NO2.C7H15NO2/c1-3-5-7-9-11(12(13)14)10-8-6-4-2;1-3-5-7-9(10(11)12)8-6-4-2;1-2-3-4-5-6-7-8(9)10/h11H,3-10H2,1-2H3;9H,3-8H2,1-2H3;2-7H2,1H3.
What are the key properties of 1-nitroheptane;5-nitrononane;6-nitroundecane?
1-nitroheptane;5-nitrononane;6-nitroundecane has a molecular weight of 519.77 g/mol, XLogP of 9.04, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitroheptane;5-nitrononane;6-nitroundecane is sourced from PubChem (CID 87201345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).