3,6,8-trinitropyren-1-ol

C16H7N3O7 — CID 144704820

IUPAC3,6,8-trinitropyren-1-ol
SMILESO=[N+]([O-])c1cc(O)c2ccc3c([N+](=O)[O-])cc([N+](=O)[O-])c4ccc1c2c34
InChIInChI=1S/C16H7N3O7/c20-14-6-13(19(25)26)9-2-1-7-11(17(21)22)5-12(18(23)24)8-3-4-10(14)16(9)15(7)8/h1-6,20H
InChIKeyLHNBTEWLNWUSBB-UHFFFAOYSA-N
MW353.25 g/mol
LogP4.01
Rot. Bonds3

About 3,6,8-trinitropyren-1-ol

3,6,8-trinitropyren-1-ol (PubChem CID 144704820) has the molecular formula C16H7N3O7 and a molecular weight of 353.25 g/mol. Its IUPAC name is 3,6,8-trinitropyren-1-ol.

Molecular Properties

Compound Name3,6,8-trinitropyren-1-ol
PubChem CID144704820
Molecular FormulaC16H7N3O7
Molecular Weight353.25 g/mol
Exact Mass353.03
IUPAC Name3,6,8-trinitropyren-1-ol
SMILESO=[N+]([O-])c1cc(O)c2ccc3c([N+](=O)[O-])cc([N+](=O)[O-])c4ccc1c2c34
InChIInChI=1S/C16H7N3O7/c20-14-6-13(19(25)26)9-2-1-7-11(17(21)22)5-12(18(23)24)8-3-4-10(14)16(9)15(7)8/h1-6,20H
InChIKeyLHNBTEWLNWUSBB-UHFFFAOYSA-N
XLogP4.01
TPSA149.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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CID 54339442
methyl 3-hydroxy-4-methoxy-5-nitrobenzoate
CID 171036678
lithium;hydride;8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid
CID 173446048
2,4,6-trinitrobenzene-1,3-diol
CID 20534541
CID 158436799
CID 158436799
2,3,4-trifluoro-5-nitrophenol
CID 131582853
4,5-dinitrobenzene-1,2,3-triol
CID 19107665
5-tert-butyl-2-methoxy-3-nitrophenol
CID 118168089
8-bromo-4-nitronaphthalen-1-ol
CID 10516017
4-hydroxy-3-nitrobenzenesulfonyl chloride
CID 3670479
5-nitronaphthalene-1,2-diol
CID 139880098
CID 175833655
CID 175833655

Frequently Asked Questions

What is the IUPAC name of 3,6,8-trinitropyren-1-ol?
The IUPAC name of 3,6,8-trinitropyren-1-ol (CID 144704820) is 3,6,8-trinitropyren-1-ol.
What is the SMILES notation for 3,6,8-trinitropyren-1-ol?
The canonical SMILES for 3,6,8-trinitropyren-1-ol is O=[N+]([O-])c1cc(O)c2ccc3c([N+](=O)[O-])cc([N+](=O)[O-])c4ccc1c2c34.
What is the InChIKey of 3,6,8-trinitropyren-1-ol?
The InChIKey is LHNBTEWLNWUSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7N3O7/c20-14-6-13(19(25)26)9-2-1-7-11(17(21)22)5-12(18(23)24)8-3-4-10(14)16(9)15(7)8/h1-6,20H.
What are the key properties of 3,6,8-trinitropyren-1-ol?
3,6,8-trinitropyren-1-ol has a molecular weight of 353.25 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,8-trinitropyren-1-ol is sourced from PubChem (CID 144704820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).