10-(4-methylphenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione

C18H12N4O4 — CID 931309

IUPAC10-(4-methylphenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione
SMILESCc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C18H12N4O4/c1-10-2-4-12(5-3-10)21-15-7-6-13(22(25)26)8-11(15)9-14-16(21)19-18(24)20-17(14)23/h2-9H,1H3,(H,20,23,24)
InChIKeyAHOQBMMKXUYLMD-UHFFFAOYSA-N
MW348.32 g/mol
LogP2.40
Rot. Bonds2

About 10-(4-methylphenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione

10-(4-methylphenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione (PubChem CID 931309) has the molecular formula C18H12N4O4 and a molecular weight of 348.32 g/mol. Its IUPAC name is 10-(4-methylphenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione.

Molecular Properties

Compound Name10-(4-methylphenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione
PubChem CID931309
Molecular FormulaC18H12N4O4
Molecular Weight348.32 g/mol
Exact Mass348.09
IUPAC Name10-(4-methylphenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione
SMILESCc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C18H12N4O4/c1-10-2-4-12(5-3-10)21-15-7-6-13(22(25)26)8-11(15)9-14-16(21)19-18(24)20-17(14)23/h2-9H,1H3,(H,20,23,24)
InChIKeyAHOQBMMKXUYLMD-UHFFFAOYSA-N
XLogP2.40
TPSA110.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 10-(4-methylphenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione?
The IUPAC name of 10-(4-methylphenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione (CID 931309) is 10-(4-methylphenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione.
What is the SMILES notation for 10-(4-methylphenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione?
The canonical SMILES for 10-(4-methylphenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione is Cc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3cc([N+](=O)[O-])ccc32)cc1.
What is the InChIKey of 10-(4-methylphenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione?
The InChIKey is AHOQBMMKXUYLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O4/c1-10-2-4-12(5-3-10)21-15-7-6-13(22(25)26)8-11(15)9-14-16(21)19-18(24)20-17(14)23/h2-9H,1H3,(H,20,23,24).
What are the key properties of 10-(4-methylphenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione?
10-(4-methylphenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione has a molecular weight of 348.32 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methylphenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione is sourced from PubChem (CID 931309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).