4-methylisoquinoline;2,4,6-trinitrophenol

C16H12N4O7 — CID 172885305

IUPAC4-methylisoquinoline;2,4,6-trinitrophenol
SMILESCc1cncc2ccccc12.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9N.C6H3N3O7/c1-8-6-11-7-9-4-2-3-5-10(8)9;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-7H,1H3;1-2,10H
InChIKeyYXAQHOAIXYMXFZ-UHFFFAOYSA-N
MW372.29 g/mol
LogP3.66
Rot. Bonds3

About 4-methylisoquinoline;2,4,6-trinitrophenol

4-methylisoquinoline;2,4,6-trinitrophenol (PubChem CID 172885305) has the molecular formula C16H12N4O7 and a molecular weight of 372.29 g/mol. Its IUPAC name is 4-methylisoquinoline;2,4,6-trinitrophenol.

Molecular Properties

Compound Name4-methylisoquinoline;2,4,6-trinitrophenol
PubChem CID172885305
Molecular FormulaC16H12N4O7
Molecular Weight372.29 g/mol
Exact Mass372.07
IUPAC Name4-methylisoquinoline;2,4,6-trinitrophenol
SMILESCc1cncc2ccccc12.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9N.C6H3N3O7/c1-8-6-11-7-9-4-2-3-5-10(8)9;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-7H,1H3;1-2,10H
InChIKeyYXAQHOAIXYMXFZ-UHFFFAOYSA-N
XLogP3.66
TPSA162.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 53.66
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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Frequently Asked Questions

What is the IUPAC name of 4-methylisoquinoline;2,4,6-trinitrophenol?
The IUPAC name of 4-methylisoquinoline;2,4,6-trinitrophenol (CID 172885305) is 4-methylisoquinoline;2,4,6-trinitrophenol.
What is the SMILES notation for 4-methylisoquinoline;2,4,6-trinitrophenol?
The canonical SMILES for 4-methylisoquinoline;2,4,6-trinitrophenol is Cc1cncc2ccccc12.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methylisoquinoline;2,4,6-trinitrophenol?
The InChIKey is YXAQHOAIXYMXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N.C6H3N3O7/c1-8-6-11-7-9-4-2-3-5-10(8)9;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-7H,1H3;1-2,10H.
What are the key properties of 4-methylisoquinoline;2,4,6-trinitrophenol?
4-methylisoquinoline;2,4,6-trinitrophenol has a molecular weight of 372.29 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylisoquinoline;2,4,6-trinitrophenol is sourced from PubChem (CID 172885305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).