4-methyl-5,6,7,8-tetrahydroquinoline;2,4,6-trinitrophenol

C16H16N4O7 — CID 71401087

IUPAC4-methyl-5,6,7,8-tetrahydroquinoline;2,4,6-trinitrophenol
SMILESCc1ccnc2c1CCCC2.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13N.C6H3N3O7/c1-8-6-7-11-10-5-3-2-4-9(8)10;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h6-7H,2-5H2,1H3;1-2,10H
InChIKeyVKEIGUDBMSLDSE-UHFFFAOYSA-N
MW376.33 g/mol
LogP3.39
Rot. Bonds3

About 4-methyl-5,6,7,8-tetrahydroquinoline;2,4,6-trinitrophenol

4-methyl-5,6,7,8-tetrahydroquinoline;2,4,6-trinitrophenol (PubChem CID 71401087) has the molecular formula C16H16N4O7 and a molecular weight of 376.33 g/mol. Its IUPAC name is 4-methyl-5,6,7,8-tetrahydroquinoline;2,4,6-trinitrophenol.

Molecular Properties

Compound Name4-methyl-5,6,7,8-tetrahydroquinoline;2,4,6-trinitrophenol
PubChem CID71401087
Molecular FormulaC16H16N4O7
Molecular Weight376.33 g/mol
Exact Mass376.10
IUPAC Name4-methyl-5,6,7,8-tetrahydroquinoline;2,4,6-trinitrophenol
SMILESCc1ccnc2c1CCCC2.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13N.C6H3N3O7/c1-8-6-7-11-10-5-3-2-4-9(8)10;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h6-7H,2-5H2,1H3;1-2,10H
InChIKeyVKEIGUDBMSLDSE-UHFFFAOYSA-N
XLogP3.39
TPSA162.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
CID 87277719
CID 87277719
titanium;2,4,6-trinitrophenol
CID 175328132
bis(4-fluoro-2-methyl-1-oxido-5,6,7,8-tetrahydroquinazolin-1-ium);bis(2,4,6-trinitrophenol)
CID 139092456
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
sodium;hydride;2-methyl-4,6-dinitrophenol
CID 173366474
N,N-dimethylpyridin-3-amine oxide;2,4,6-trinitrophenol
CID 44887172
5-bromo-2-methylpyridine;2,4,6-trinitrophenol
CID 122359895

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5,6,7,8-tetrahydroquinoline;2,4,6-trinitrophenol?
The IUPAC name of 4-methyl-5,6,7,8-tetrahydroquinoline;2,4,6-trinitrophenol (CID 71401087) is 4-methyl-5,6,7,8-tetrahydroquinoline;2,4,6-trinitrophenol.
What is the SMILES notation for 4-methyl-5,6,7,8-tetrahydroquinoline;2,4,6-trinitrophenol?
The canonical SMILES for 4-methyl-5,6,7,8-tetrahydroquinoline;2,4,6-trinitrophenol is Cc1ccnc2c1CCCC2.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-5,6,7,8-tetrahydroquinoline;2,4,6-trinitrophenol?
The InChIKey is VKEIGUDBMSLDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N.C6H3N3O7/c1-8-6-7-11-10-5-3-2-4-9(8)10;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h6-7H,2-5H2,1H3;1-2,10H.
What are the key properties of 4-methyl-5,6,7,8-tetrahydroquinoline;2,4,6-trinitrophenol?
4-methyl-5,6,7,8-tetrahydroquinoline;2,4,6-trinitrophenol has a molecular weight of 376.33 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5,6,7,8-tetrahydroquinoline;2,4,6-trinitrophenol is sourced from PubChem (CID 71401087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).