3-methyl-6-nitro-10-octylpyrimido[4,5-b]quinoline-2,4-dione

C20H24N4O4 — CID 100984174

IUPAC3-methyl-6-nitro-10-octylpyrimido[4,5-b]quinoline-2,4-dione
SMILESCCCCCCCCn1c2nc(=O)n(C)c(=O)c-2cc2c([N+](=O)[O-])cccc21
InChIInChI=1S/C20H24N4O4/c1-3-4-5-6-7-8-12-23-16-10-9-11-17(24(27)28)14(16)13-15-18(23)21-20(26)22(2)19(15)25/h9-11,13H,3-8,12H2,1-2H3
InChIKeyQDAOQSCJEAHBME-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.47
Rot. Bonds8

About 3-methyl-6-nitro-10-octylpyrimido[4,5-b]quinoline-2,4-dione

3-methyl-6-nitro-10-octylpyrimido[4,5-b]quinoline-2,4-dione (PubChem CID 100984174) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-methyl-6-nitro-10-octylpyrimido[4,5-b]quinoline-2,4-dione.

Molecular Properties

Compound Name3-methyl-6-nitro-10-octylpyrimido[4,5-b]quinoline-2,4-dione
PubChem CID100984174
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name3-methyl-6-nitro-10-octylpyrimido[4,5-b]quinoline-2,4-dione
SMILESCCCCCCCCn1c2nc(=O)n(C)c(=O)c-2cc2c([N+](=O)[O-])cccc21
InChIInChI=1S/C20H24N4O4/c1-3-4-5-6-7-8-12-23-16-10-9-11-17(24(27)28)14(16)13-15-18(23)21-20(26)22(2)19(15)25/h9-11,13H,3-8,12H2,1-2H3
InChIKeyQDAOQSCJEAHBME-UHFFFAOYSA-N
XLogP3.47
TPSA100.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-methyl-6-nitro-10-octylpyrimido[4,5-b]quinoline-2,4-dione?
The IUPAC name of 3-methyl-6-nitro-10-octylpyrimido[4,5-b]quinoline-2,4-dione (CID 100984174) is 3-methyl-6-nitro-10-octylpyrimido[4,5-b]quinoline-2,4-dione.
What is the SMILES notation for 3-methyl-6-nitro-10-octylpyrimido[4,5-b]quinoline-2,4-dione?
The canonical SMILES for 3-methyl-6-nitro-10-octylpyrimido[4,5-b]quinoline-2,4-dione is CCCCCCCCn1c2nc(=O)n(C)c(=O)c-2cc2c([N+](=O)[O-])cccc21.
What is the InChIKey of 3-methyl-6-nitro-10-octylpyrimido[4,5-b]quinoline-2,4-dione?
The InChIKey is QDAOQSCJEAHBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-3-4-5-6-7-8-12-23-16-10-9-11-17(24(27)28)14(16)13-15-18(23)21-20(26)22(2)19(15)25/h9-11,13H,3-8,12H2,1-2H3.
What are the key properties of 3-methyl-6-nitro-10-octylpyrimido[4,5-b]quinoline-2,4-dione?
3-methyl-6-nitro-10-octylpyrimido[4,5-b]quinoline-2,4-dione has a molecular weight of 384.44 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-nitro-10-octylpyrimido[4,5-b]quinoline-2,4-dione is sourced from PubChem (CID 100984174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).