2H-phthalazin-1-one;2,4,6-trinitrophenol

C14H9N5O8 — CID 139073909

IUPAC2H-phthalazin-1-one;2,4,6-trinitrophenol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=c1[nH]ncc2ccccc12
InChIInChI=1S/C8H6N2O.C6H3N3O7/c11-8-7-4-2-1-3-6(7)5-9-10-8;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-5H,(H,10,11);1-2,10H
InChIKeyBHJBZKRCGJTKRH-UHFFFAOYSA-N
MW375.25 g/mol
LogP2.04
Rot. Bonds3

About 2H-phthalazin-1-one;2,4,6-trinitrophenol

2H-phthalazin-1-one;2,4,6-trinitrophenol (PubChem CID 139073909) has the molecular formula C14H9N5O8 and a molecular weight of 375.25 g/mol. Its IUPAC name is 2H-phthalazin-1-one;2,4,6-trinitrophenol.

Molecular Properties

Compound Name2H-phthalazin-1-one;2,4,6-trinitrophenol
PubChem CID139073909
Molecular FormulaC14H9N5O8
Molecular Weight375.25 g/mol
Exact Mass375.05
IUPAC Name2H-phthalazin-1-one;2,4,6-trinitrophenol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=c1[nH]ncc2ccccc12
InChIInChI=1S/C8H6N2O.C6H3N3O7/c11-8-7-4-2-1-3-6(7)5-9-10-8;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-5H,(H,10,11);1-2,10H
InChIKeyBHJBZKRCGJTKRH-UHFFFAOYSA-N
XLogP2.04
TPSA195.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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CID 88826081
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CID 88723018
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
titanium;2,4,6-trinitrophenol
CID 175328132
CID 87277719
CID 87277719
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136

Frequently Asked Questions

What is the IUPAC name of 2H-phthalazin-1-one;2,4,6-trinitrophenol?
The IUPAC name of 2H-phthalazin-1-one;2,4,6-trinitrophenol (CID 139073909) is 2H-phthalazin-1-one;2,4,6-trinitrophenol.
What is the SMILES notation for 2H-phthalazin-1-one;2,4,6-trinitrophenol?
The canonical SMILES for 2H-phthalazin-1-one;2,4,6-trinitrophenol is O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=c1[nH]ncc2ccccc12.
What is the InChIKey of 2H-phthalazin-1-one;2,4,6-trinitrophenol?
The InChIKey is BHJBZKRCGJTKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O.C6H3N3O7/c11-8-7-4-2-1-3-6(7)5-9-10-8;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-5H,(H,10,11);1-2,10H.
What are the key properties of 2H-phthalazin-1-one;2,4,6-trinitrophenol?
2H-phthalazin-1-one;2,4,6-trinitrophenol has a molecular weight of 375.25 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-phthalazin-1-one;2,4,6-trinitrophenol is sourced from PubChem (CID 139073909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).