methanol;3-methoxy-5,6,7-trimethylquinoline;5,6,7-trimethyl-3-nitroquinoline

C26H31N3O4 — CID 159896853

IUPACmethanol;3-methoxy-5,6,7-trimethylquinoline;5,6,7-trimethyl-3-nitroquinoline
SMILESCO.COc1cnc2cc(C)c(C)c(C)c2c1.Cc1cc2ncc([N+](=O)[O-])cc2c(C)c1C
InChIInChI=1S/C13H15NO.C12H12N2O2.CH4O/c1-8-5-13-12(10(3)9(8)2)6-11(15-4)7-14-13;1-7-4-12-11(9(3)8(7)2)5-10(6-13-12)14(15)16;1-2/h5-7H,1-4H3;4-6H,1-3H3;2H,1H3
InChIKeyNVLKRBOVXJSLFV-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.85
Rot. Bonds2

About methanol;3-methoxy-5,6,7-trimethylquinoline;5,6,7-trimethyl-3-nitroquinoline

methanol;3-methoxy-5,6,7-trimethylquinoline;5,6,7-trimethyl-3-nitroquinoline (PubChem CID 159896853) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is methanol;3-methoxy-5,6,7-trimethylquinoline;5,6,7-trimethyl-3-nitroquinoline.

Molecular Properties

Compound Namemethanol;3-methoxy-5,6,7-trimethylquinoline;5,6,7-trimethyl-3-nitroquinoline
PubChem CID159896853
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Namemethanol;3-methoxy-5,6,7-trimethylquinoline;5,6,7-trimethyl-3-nitroquinoline
SMILESCO.COc1cnc2cc(C)c(C)c(C)c2c1.Cc1cc2ncc([N+](=O)[O-])cc2c(C)c1C
InChIInChI=1S/C13H15NO.C12H12N2O2.CH4O/c1-8-5-13-12(10(3)9(8)2)6-11(15-4)7-14-13;1-7-4-12-11(9(3)8(7)2)5-10(6-13-12)14(15)16;1-2/h5-7H,1-4H3;4-6H,1-3H3;2H,1H3
InChIKeyNVLKRBOVXJSLFV-UHFFFAOYSA-N
XLogP5.85
TPSA98.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.85
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'}

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Frequently Asked Questions

What is the IUPAC name of methanol;3-methoxy-5,6,7-trimethylquinoline;5,6,7-trimethyl-3-nitroquinoline?
The IUPAC name of methanol;3-methoxy-5,6,7-trimethylquinoline;5,6,7-trimethyl-3-nitroquinoline (CID 159896853) is methanol;3-methoxy-5,6,7-trimethylquinoline;5,6,7-trimethyl-3-nitroquinoline.
What is the SMILES notation for methanol;3-methoxy-5,6,7-trimethylquinoline;5,6,7-trimethyl-3-nitroquinoline?
The canonical SMILES for methanol;3-methoxy-5,6,7-trimethylquinoline;5,6,7-trimethyl-3-nitroquinoline is CO.COc1cnc2cc(C)c(C)c(C)c2c1.Cc1cc2ncc([N+](=O)[O-])cc2c(C)c1C.
What is the InChIKey of methanol;3-methoxy-5,6,7-trimethylquinoline;5,6,7-trimethyl-3-nitroquinoline?
The InChIKey is NVLKRBOVXJSLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO.C12H12N2O2.CH4O/c1-8-5-13-12(10(3)9(8)2)6-11(15-4)7-14-13;1-7-4-12-11(9(3)8(7)2)5-10(6-13-12)14(15)16;1-2/h5-7H,1-4H3;4-6H,1-3H3;2H,1H3.
What are the key properties of methanol;3-methoxy-5,6,7-trimethylquinoline;5,6,7-trimethyl-3-nitroquinoline?
methanol;3-methoxy-5,6,7-trimethylquinoline;5,6,7-trimethyl-3-nitroquinoline has a molecular weight of 449.55 g/mol, XLogP of 5.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;3-methoxy-5,6,7-trimethylquinoline;5,6,7-trimethyl-3-nitroquinoline is sourced from PubChem (CID 159896853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).