6-nitro-2-octylquinoxaline

C16H21N3O2 — CID 139992057

IUPAC6-nitro-2-octylquinoxaline
SMILESCCCCCCCCc1cnc2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C16H21N3O2/c1-2-3-4-5-6-7-8-13-12-17-16-11-14(19(20)21)9-10-15(16)18-13/h9-12H,2-8H2,1H3
InChIKeyNAAUUQMSRYUFFS-UHFFFAOYSA-N
MW287.36 g/mol
LogP4.44
Rot. Bonds8

About 6-nitro-2-octylquinoxaline

6-nitro-2-octylquinoxaline (PubChem CID 139992057) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 6-nitro-2-octylquinoxaline.

Molecular Properties

Compound Name6-nitro-2-octylquinoxaline
PubChem CID139992057
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name6-nitro-2-octylquinoxaline
SMILESCCCCCCCCc1cnc2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C16H21N3O2/c1-2-3-4-5-6-7-8-13-12-17-16-11-14(19(20)21)9-10-15(16)18-13/h9-12H,2-8H2,1H3
InChIKeyNAAUUQMSRYUFFS-UHFFFAOYSA-N
XLogP4.44
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-butyl-6-nitroquinazoline
CID 101015505
2-tetradecylquinoxaline
CID 21024312
6-nitro-2-undecyl-1H-benzimidazole
CID 163965028
6,7-dichloro-2-hexylquinoxaline
CID 156775502
6,7-dibromo-2-hexylquinoxaline
CID 156775501
3-chloro-2-hexoxy-6-nitroquinoxaline
CID 86080246
2-[(Z)-heptadec-8-enyl]-6-nitro-1H-benzimidazole
CID 42604377
3-butylbenzo[g]quinoxaline
CID 156775499
2-fluoro-4-nitro-1-tetradecylbenzene
CID 141232177
2-hexyl-4-nitro-6-nitrosopyridine
CID 88841821
2-nitro-6-pentylpyridine
CID 141164963
ethane;6-nitroquinoxaline
CID 143926485

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-octylquinoxaline?
The IUPAC name of 6-nitro-2-octylquinoxaline (CID 139992057) is 6-nitro-2-octylquinoxaline.
What is the SMILES notation for 6-nitro-2-octylquinoxaline?
The canonical SMILES for 6-nitro-2-octylquinoxaline is CCCCCCCCc1cnc2cc([N+](=O)[O-])ccc2n1.
What is the InChIKey of 6-nitro-2-octylquinoxaline?
The InChIKey is NAAUUQMSRYUFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-3-4-5-6-7-8-13-12-17-16-11-14(19(20)21)9-10-15(16)18-13/h9-12H,2-8H2,1H3.
What are the key properties of 6-nitro-2-octylquinoxaline?
6-nitro-2-octylquinoxaline has a molecular weight of 287.36 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-octylquinoxaline is sourced from PubChem (CID 139992057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).