methyl 3-methyl-8-nitro-6-oxo-2-phenylisoquinoline-4-carboxylate

C18H14N2O5 — CID 68720342

IUPACmethyl 3-methyl-8-nitro-6-oxo-2-phenylisoquinoline-4-carboxylate
SMILESCOC(=O)c1c2cc(=O)cc([N+](=O)[O-])c-2cn(-c2ccccc2)c1C
InChIInChI=1S/C18H14N2O5/c1-11-17(18(22)25-2)14-8-13(21)9-16(20(23)24)15(14)10-19(11)12-6-4-3-5-7-12/h3-10H,1-2H3
InChIKeyYEGFLUDWHUCBPV-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.95
Rot. Bonds3

About methyl 3-methyl-8-nitro-6-oxo-2-phenylisoquinoline-4-carboxylate

methyl 3-methyl-8-nitro-6-oxo-2-phenylisoquinoline-4-carboxylate (PubChem CID 68720342) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is methyl 3-methyl-8-nitro-6-oxo-2-phenylisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-8-nitro-6-oxo-2-phenylisoquinoline-4-carboxylate
PubChem CID68720342
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Namemethyl 3-methyl-8-nitro-6-oxo-2-phenylisoquinoline-4-carboxylate
SMILESCOC(=O)c1c2cc(=O)cc([N+](=O)[O-])c-2cn(-c2ccccc2)c1C
InChIInChI=1S/C18H14N2O5/c1-11-17(18(22)25-2)14-8-13(21)9-16(20(23)24)15(14)10-19(11)12-6-4-3-5-7-12/h3-10H,1-2H3
InChIKeyYEGFLUDWHUCBPV-UHFFFAOYSA-N
XLogP2.95
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.95
H-Bond Donors ≤ 50
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 methyl 3-methyl-8-nitro-6-oxo-2-phenylisoquinoline-4-carboxylate?
The IUPAC name of methyl 3-methyl-8-nitro-6-oxo-2-phenylisoquinoline-4-carboxylate (CID 68720342) is methyl 3-methyl-8-nitro-6-oxo-2-phenylisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 3-methyl-8-nitro-6-oxo-2-phenylisoquinoline-4-carboxylate?
The canonical SMILES for methyl 3-methyl-8-nitro-6-oxo-2-phenylisoquinoline-4-carboxylate is COC(=O)c1c2cc(=O)cc([N+](=O)[O-])c-2cn(-c2ccccc2)c1C.
What is the InChIKey of methyl 3-methyl-8-nitro-6-oxo-2-phenylisoquinoline-4-carboxylate?
The InChIKey is YEGFLUDWHUCBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-11-17(18(22)25-2)14-8-13(21)9-16(20(23)24)15(14)10-19(11)12-6-4-3-5-7-12/h3-10H,1-2H3.
What are the key properties of methyl 3-methyl-8-nitro-6-oxo-2-phenylisoquinoline-4-carboxylate?
methyl 3-methyl-8-nitro-6-oxo-2-phenylisoquinoline-4-carboxylate has a molecular weight of 338.32 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-8-nitro-6-oxo-2-phenylisoquinoline-4-carboxylate is sourced from PubChem (CID 68720342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).