5,7-dinitro-1,2,3,4-tetrahydroquinoline

C9H9N3O4 — CID 129353947

IUPAC5,7-dinitro-1,2,3,4-tetrahydroquinoline
SMILESO=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)CCCN2
InChIInChI=1S/C9H9N3O4/c13-11(14)6-4-8-7(2-1-3-10-8)9(5-6)12(15)16/h4-5,10H,1-3H2
InChIKeyXRIFBRUSAQQVKT-UHFFFAOYSA-N
MW223.19 g/mol
LogP1.86
Rot. Bonds2

About 5,7-dinitro-1,2,3,4-tetrahydroquinoline

5,7-dinitro-1,2,3,4-tetrahydroquinoline (PubChem CID 129353947) has the molecular formula C9H9N3O4 and a molecular weight of 223.19 g/mol. Its IUPAC name is 5,7-dinitro-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name5,7-dinitro-1,2,3,4-tetrahydroquinoline
PubChem CID129353947
Molecular FormulaC9H9N3O4
Molecular Weight223.19 g/mol
Exact Mass223.06
IUPAC Name5,7-dinitro-1,2,3,4-tetrahydroquinoline
SMILESO=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)CCCN2
InChIInChI=1S/C9H9N3O4/c13-11(14)6-4-8-7(2-1-3-10-8)9(5-6)12(15)16/h4-5,10H,1-3H2
InChIKeyXRIFBRUSAQQVKT-UHFFFAOYSA-N
XLogP1.86
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-1,2,3,4-tetrahydroquinoline;hydrochloride
CID 71432719
1,2,3,4,6,7,8,9-octahydropyrido[3,2-g]quinoline;bis(2,4,6-trinitrophenol)
CID 2749372
6-methyl-7-nitro-1,2,3,4-tetrahydroquinoline
CID 59442001
8-nitro-1,2,3,4-tetrahydroquinolin-5-ol
CID 133057648
N-(4-methyl-3-nitrophenyl)-1,2,3,4-tetrahydroquinolin-6-amine
CID 63283095
2,4-dinitro-N-[(Z)-1,2,3,4-tetrahydroquinolin-6-ylmethylideneamino]aniline
CID 6229275
6-iodo-8-nitro-1,2,3,4-tetrahydroquinoline
CID 133055063
2,4,8,10-tetranitro-6,12-dihydrobenzotriazolo[2,1-a]benzotriazole;hydrate
CID 173335308
calcium bis(2,4,6-trinitrophenolate)
CID 517024
2-methyl-1,3,5-trinitrobenzene
CID 87172748
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
4-methyl-5,6,7,8-tetrahydroquinoline;2,4,6-trinitrophenol
CID 71401087

Frequently Asked Questions

What is the IUPAC name of 5,7-dinitro-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 5,7-dinitro-1,2,3,4-tetrahydroquinoline (CID 129353947) is 5,7-dinitro-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 5,7-dinitro-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 5,7-dinitro-1,2,3,4-tetrahydroquinoline is O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)CCCN2.
What is the InChIKey of 5,7-dinitro-1,2,3,4-tetrahydroquinoline?
The InChIKey is XRIFBRUSAQQVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4/c13-11(14)6-4-8-7(2-1-3-10-8)9(5-6)12(15)16/h4-5,10H,1-3H2.
What are the key properties of 5,7-dinitro-1,2,3,4-tetrahydroquinoline?
5,7-dinitro-1,2,3,4-tetrahydroquinoline has a molecular weight of 223.19 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dinitro-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 129353947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).