7-nitro-10-(3-nitrophenyl)pyrimido[4,5-b]quinoline-2,4-dione

C17H9N5O6 — CID 3125059

IUPAC7-nitro-10-(3-nitrophenyl)pyrimido[4,5-b]quinoline-2,4-dione
SMILESO=c1nc2n(-c3cccc([N+](=O)[O-])c3)c3ccc([N+](=O)[O-])cc3cc-2c(=O)[nH]1
InChIInChI=1S/C17H9N5O6/c23-16-13-7-9-6-12(22(27)28)4-5-14(9)20(15(13)18-17(24)19-16)10-2-1-3-11(8-10)21(25)26/h1-8H,(H,19,23,24)
InChIKeyIICDUSHDTASIMA-UHFFFAOYSA-N
MW379.29 g/mol
LogP2.00
Rot. Bonds3

About 7-nitro-10-(3-nitrophenyl)pyrimido[4,5-b]quinoline-2,4-dione

7-nitro-10-(3-nitrophenyl)pyrimido[4,5-b]quinoline-2,4-dione (PubChem CID 3125059) has the molecular formula C17H9N5O6 and a molecular weight of 379.29 g/mol. Its IUPAC name is 7-nitro-10-(3-nitrophenyl)pyrimido[4,5-b]quinoline-2,4-dione.

Molecular Properties

Compound Name7-nitro-10-(3-nitrophenyl)pyrimido[4,5-b]quinoline-2,4-dione
PubChem CID3125059
Molecular FormulaC17H9N5O6
Molecular Weight379.29 g/mol
Exact Mass379.06
IUPAC Name7-nitro-10-(3-nitrophenyl)pyrimido[4,5-b]quinoline-2,4-dione
SMILESO=c1nc2n(-c3cccc([N+](=O)[O-])c3)c3ccc([N+](=O)[O-])cc3cc-2c(=O)[nH]1
InChIInChI=1S/C17H9N5O6/c23-16-13-7-9-6-12(22(27)28)4-5-14(9)20(15(13)18-17(24)19-16)10-2-1-3-11(8-10)21(25)26/h1-8H,(H,19,23,24)
InChIKeyIICDUSHDTASIMA-UHFFFAOYSA-N
XLogP2.00
TPSA154.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 52.00
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-5-methyl-1-(3-nitrophenyl)pyrimidine-2,4-dione
CID 112599075
2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 635208
8-amino-7-(3-nitrophenyl)-1H-purin-6-one
CID 137254738
4-hydroxy-3-(3-nitrophenyl)-1H-imidazol-2-one
CID 90721926
3-(aminomethyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one
CID 81488448
6-chloro-2,8-dimethyl-7-(3-nitrophenyl)purine
CID 132588090
10-butyl-6-nitropyrimido[4,5-b]quinoline-2,4-dione
CID 177447326
5-nitro-1-(3-nitrophenyl)pyrimidine-2,4-dione
CID 12988764
ethyl 2,5-dimethyl-3-(3-nitrophenyl)imidazole-4-carboxylate
CID 102441700
2-methyl-1-(3-nitrophenyl)imidazole
CID 59199671
8-nitro-3-phenyl-[1,3,5]oxadiazino[3,2-a]indole-2,4-dione
CID 15145313
2-chloro-5-methyl-8-(3-nitrophenyl)pyrido[2,3-d]pyrimidin-7-one
CID 142304219

Frequently Asked Questions

What is the IUPAC name of 7-nitro-10-(3-nitrophenyl)pyrimido[4,5-b]quinoline-2,4-dione?
The IUPAC name of 7-nitro-10-(3-nitrophenyl)pyrimido[4,5-b]quinoline-2,4-dione (CID 3125059) is 7-nitro-10-(3-nitrophenyl)pyrimido[4,5-b]quinoline-2,4-dione.
What is the SMILES notation for 7-nitro-10-(3-nitrophenyl)pyrimido[4,5-b]quinoline-2,4-dione?
The canonical SMILES for 7-nitro-10-(3-nitrophenyl)pyrimido[4,5-b]quinoline-2,4-dione is O=c1nc2n(-c3cccc([N+](=O)[O-])c3)c3ccc([N+](=O)[O-])cc3cc-2c(=O)[nH]1.
What is the InChIKey of 7-nitro-10-(3-nitrophenyl)pyrimido[4,5-b]quinoline-2,4-dione?
The InChIKey is IICDUSHDTASIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9N5O6/c23-16-13-7-9-6-12(22(27)28)4-5-14(9)20(15(13)18-17(24)19-16)10-2-1-3-11(8-10)21(25)26/h1-8H,(H,19,23,24).
What are the key properties of 7-nitro-10-(3-nitrophenyl)pyrimido[4,5-b]quinoline-2,4-dione?
7-nitro-10-(3-nitrophenyl)pyrimido[4,5-b]quinoline-2,4-dione has a molecular weight of 379.29 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-10-(3-nitrophenyl)pyrimido[4,5-b]quinoline-2,4-dione is sourced from PubChem (CID 3125059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).