1,7-phenanthrolin-8-amine;2,4,6-trinitrophenol

C18H12N6O7 — CID 23723893

IUPAC1,7-phenanthrolin-8-amine;2,4,6-trinitrophenol
SMILESNc1ccc2c(ccc3cccnc32)n1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9N3.C6H3N3O7/c13-11-6-4-9-10(15-11)5-3-8-2-1-7-14-12(8)9;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-7H,(H2,13,15);1-2,10H
InChIKeyWCEGEOXQHZHQFT-UHFFFAOYSA-N
MW424.33 g/mol
LogP3.48
Rot. Bonds3

About 1,7-phenanthrolin-8-amine;2,4,6-trinitrophenol

1,7-phenanthrolin-8-amine;2,4,6-trinitrophenol (PubChem CID 23723893) has the molecular formula C18H12N6O7 and a molecular weight of 424.33 g/mol. Its IUPAC name is 1,7-phenanthrolin-8-amine;2,4,6-trinitrophenol.

Molecular Properties

Compound Name1,7-phenanthrolin-8-amine;2,4,6-trinitrophenol
PubChem CID23723893
Molecular FormulaC18H12N6O7
Molecular Weight424.33 g/mol
Exact Mass424.08
IUPAC Name1,7-phenanthrolin-8-amine;2,4,6-trinitrophenol
SMILESNc1ccc2c(ccc3cccnc32)n1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9N3.C6H3N3O7/c13-11-6-4-9-10(15-11)5-3-8-2-1-7-14-12(8)9;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-7H,(H2,13,15);1-2,10H
InChIKeyWCEGEOXQHZHQFT-UHFFFAOYSA-N
XLogP3.48
TPSA201.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

pyridin-2-amine;2,4,6-trinitrophenol
CID 54605967
nitric acid;1,7-phenanthroline
CID 175111698
6,8-dinitroquinoline
CID 11106850
7-nitroquinolin-8-amine
CID 12663942
europium(3+);1,7-phenanthroline;trinitrate
CID 174550774
9-nitrobenzo[h]quinoline-6,7-dicarboxylic acid
CID 139707018
2-aminoquinoline-3-carboxylic acid;2,4,6-trinitrophenol
CID 2750069
quinolin-3-ol;2,4,6-trinitrophenol
CID 172885267
5-nitro-2-(2-phenylethenyl)aniline;2,4,6-trinitrophenol
CID 2749348
cobalt;2,4,6-trinitrophenol
CID 88826081
titanium;2,4,6-trinitrophenol
CID 175328132
CID 87277719
CID 87277719

Frequently Asked Questions

What is the IUPAC name of 1,7-phenanthrolin-8-amine;2,4,6-trinitrophenol?
The IUPAC name of 1,7-phenanthrolin-8-amine;2,4,6-trinitrophenol (CID 23723893) is 1,7-phenanthrolin-8-amine;2,4,6-trinitrophenol.
What is the SMILES notation for 1,7-phenanthrolin-8-amine;2,4,6-trinitrophenol?
The canonical SMILES for 1,7-phenanthrolin-8-amine;2,4,6-trinitrophenol is Nc1ccc2c(ccc3cccnc32)n1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1,7-phenanthrolin-8-amine;2,4,6-trinitrophenol?
The InChIKey is WCEGEOXQHZHQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3.C6H3N3O7/c13-11-6-4-9-10(15-11)5-3-8-2-1-7-14-12(8)9;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-7H,(H2,13,15);1-2,10H.
What are the key properties of 1,7-phenanthrolin-8-amine;2,4,6-trinitrophenol?
1,7-phenanthrolin-8-amine;2,4,6-trinitrophenol has a molecular weight of 424.33 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-phenanthrolin-8-amine;2,4,6-trinitrophenol is sourced from PubChem (CID 23723893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).