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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Related Compounds

10-butyl-6-nitropyrimido[4,5-b]quinoline-2,4-dione
CID 177447326
10-hexyl-3-methylbenzo[g]pteridine-2,4-dione
CID 14430190
4-nitro-3,3-bis(1-octyl-2-phenylindol-3-yl)-2-benzofuran-1-one
CID 71366675
3,10-dihexylbenzo[g]pteridine-2,4-dione
CID 11783901
3-[(E)-2-(2-nitrophenyl)ethenyl]-1-pentylquinoxalin-2-one
CID 102261988
4-nitro-1-pentylbenzotriazole
CID 70618043
2,6-dioctadecyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8-triene-5,7,11,13-tetrone
CID 10101605
2,6-dioctadecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione
CID 177475794
5,25-didodecyl-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-one
CID 67958902
1-hexyl-2-methyl-3-nitropyrrole
CID 15270101
1-hexadecyl-3-methylquinoxalin-2-one
CID 57358117
9-docosylcarbazole
CID 10528568

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).