9-nitroheptadecane;6-nitropentadecane;1-nitrotridecane

C45H93N3O6 — CID 87201342

IUPAC9-nitroheptadecane;6-nitropentadecane;1-nitrotridecane
SMILESCCCCCCCCC(CCCCCCCC)[N+](=O)[O-].CCCCCCCCCC(CCCCC)[N+](=O)[O-].CCCCCCCCCCCCC[N+](=O)[O-]
InChIInChI=1S/C17H35NO2.C15H31NO2.C13H27NO2/c1-3-5-7-9-11-13-15-17(18(19)20)16-14-12-10-8-6-4-2;1-3-5-7-8-9-10-12-14-15(16(17)18)13-11-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h17H,3-16H2,1-2H3;15H,3-14H2,1-2H3;2-13H2,1H3
InChIKeyHSXQOBTWATXYKS-UHFFFAOYSA-N
MW772.25 g/mol
LogP16.06
Rot. Bonds40

About 9-nitroheptadecane;6-nitropentadecane;1-nitrotridecane

9-nitroheptadecane;6-nitropentadecane;1-nitrotridecane (PubChem CID 87201342) has the molecular formula C45H93N3O6 and a molecular weight of 772.25 g/mol. Its IUPAC name is 9-nitroheptadecane;6-nitropentadecane;1-nitrotridecane.

Molecular Properties

Compound Name9-nitroheptadecane;6-nitropentadecane;1-nitrotridecane
PubChem CID87201342
Molecular FormulaC45H93N3O6
Molecular Weight772.25 g/mol
Exact Mass771.71
IUPAC Name9-nitroheptadecane;6-nitropentadecane;1-nitrotridecane
SMILESCCCCCCCCC(CCCCCCCC)[N+](=O)[O-].CCCCCCCCCC(CCCCC)[N+](=O)[O-].CCCCCCCCCCCCC[N+](=O)[O-]
InChIInChI=1S/C17H35NO2.C15H31NO2.C13H27NO2/c1-3-5-7-9-11-13-15-17(18(19)20)16-14-12-10-8-6-4-2;1-3-5-7-8-9-10-12-14-15(16(17)18)13-11-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h17H,3-16H2,1-2H3;15H,3-14H2,1-2H3;2-13H2,1H3
InChIKeyHSXQOBTWATXYKS-UHFFFAOYSA-N
XLogP16.06
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.25
LogP ≤ 516.06
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

1-nitroheptane;5-nitrononane;6-nitroundecane
CID 87201345
7-nitrohexadecane
CID 87201115
9-nitrooctadecane
CID 87201118
6-nitrododecane
CID 11095997
5-nitrononadecane
CID 167528506
1-nitrotriacontane
CID 154217337
2-nitrohexadecan-1-ol
CID 87201077
2-nitrohexadecane;4-nitrooctadecane;5-nitrotridecane
CID 87201243
12-nitroicosanoic acid
CID 89267062
8-nitropentadec-1-ene
CID 123331556
2-nitrohexane;4-nitrononane;5-nitroundecane
CID 87201330
2,6-dinitrohexan-1-ol
CID 119097327

Frequently Asked Questions

What is the IUPAC name of 9-nitroheptadecane;6-nitropentadecane;1-nitrotridecane?
The IUPAC name of 9-nitroheptadecane;6-nitropentadecane;1-nitrotridecane (CID 87201342) is 9-nitroheptadecane;6-nitropentadecane;1-nitrotridecane.
What is the SMILES notation for 9-nitroheptadecane;6-nitropentadecane;1-nitrotridecane?
The canonical SMILES for 9-nitroheptadecane;6-nitropentadecane;1-nitrotridecane is CCCCCCCCC(CCCCCCCC)[N+](=O)[O-].CCCCCCCCCC(CCCCC)[N+](=O)[O-].CCCCCCCCCCCCC[N+](=O)[O-].
What is the InChIKey of 9-nitroheptadecane;6-nitropentadecane;1-nitrotridecane?
The InChIKey is HSXQOBTWATXYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO2.C15H31NO2.C13H27NO2/c1-3-5-7-9-11-13-15-17(18(19)20)16-14-12-10-8-6-4-2;1-3-5-7-8-9-10-12-14-15(16(17)18)13-11-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h17H,3-16H2,1-2H3;15H,3-14H2,1-2H3;2-13H2,1H3.
What are the key properties of 9-nitroheptadecane;6-nitropentadecane;1-nitrotridecane?
9-nitroheptadecane;6-nitropentadecane;1-nitrotridecane has a molecular weight of 772.25 g/mol, XLogP of 16.06, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-nitroheptadecane;6-nitropentadecane;1-nitrotridecane is sourced from PubChem (CID 87201342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).