methyl 2,3-dimethyl-7-nitro-1-oxoisoquinoline-4-carboxylate

C13H12N2O5 — CID 102125046

IUPACmethyl 2,3-dimethyl-7-nitro-1-oxoisoquinoline-4-carboxylate
SMILESCOC(=O)c1c(C)n(C)c(=O)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C13H12N2O5/c1-7-11(13(17)20-3)9-5-4-8(15(18)19)6-10(9)12(16)14(7)2/h4-6H,1-3H3
InChIKeyHQOTXVGRRXCSFB-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.54
Rot. Bonds2

About methyl 2,3-dimethyl-7-nitro-1-oxoisoquinoline-4-carboxylate

methyl 2,3-dimethyl-7-nitro-1-oxoisoquinoline-4-carboxylate (PubChem CID 102125046) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is methyl 2,3-dimethyl-7-nitro-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2,3-dimethyl-7-nitro-1-oxoisoquinoline-4-carboxylate
PubChem CID102125046
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Namemethyl 2,3-dimethyl-7-nitro-1-oxoisoquinoline-4-carboxylate
SMILESCOC(=O)c1c(C)n(C)c(=O)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C13H12N2O5/c1-7-11(13(17)20-3)9-5-4-8(15(18)19)6-10(9)12(16)14(7)2/h4-6H,1-3H3
InChIKeyHQOTXVGRRXCSFB-UHFFFAOYSA-N
XLogP1.54
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.54
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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Related Compounds

Methyl 2-[(2-fluoro-5-nitrobenzoyl)amino]-1-oxo-1,2-dihydroisoquinoline-4-carboxylate
CID 5072070
(5-Nitro-1,3-dioxoisoindol-2-yl)methyl benzoate
CID 44384835
Methyl 3-[benzyl(ethyl)carbamoyl]-5-nitrobenzoate
CID 1279646
Methyl 3-(4-methylpiperidine-1-carbonyl)-5-nitrobenzoate
CID 777805
Methyl 3-nitro-5-(pyrrolidine-1-carbonyl)benzoate
CID 690586
2-(Diethylcarbamoyl)-4-nitrobenzoic acid
CID 3671908
ethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate
CID 53277863
Methyl 2-benzyl-3-ethyl-7-nitro-1-oxoisoquinoline-4-carboxylate
CID 102125041
Methyl 2-benzyl-7-nitro-1-oxo-3-propylisoquinoline-4-carboxylate
CID 102125042
Methyl 2-benzyl-7-nitro-1-oxo-3-pentylisoquinoline-4-carboxylate
CID 102125043
Methyl 2-benzyl-3-but-3-enyl-7-nitro-1-oxoisoquinoline-4-carboxylate
CID 102125044
Methyl 2-benzyl-7-nitro-1-oxo-3-(2-phenylethyl)isoquinoline-4-carboxylate
CID 102125045

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dimethyl-7-nitro-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of methyl 2,3-dimethyl-7-nitro-1-oxoisoquinoline-4-carboxylate (CID 102125046) is methyl 2,3-dimethyl-7-nitro-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2,3-dimethyl-7-nitro-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for methyl 2,3-dimethyl-7-nitro-1-oxoisoquinoline-4-carboxylate is COC(=O)c1c(C)n(C)c(=O)c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of methyl 2,3-dimethyl-7-nitro-1-oxoisoquinoline-4-carboxylate?
The InChIKey is HQOTXVGRRXCSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-7-11(13(17)20-3)9-5-4-8(15(18)19)6-10(9)12(16)14(7)2/h4-6H,1-3H3.
What are the key properties of methyl 2,3-dimethyl-7-nitro-1-oxoisoquinoline-4-carboxylate?
methyl 2,3-dimethyl-7-nitro-1-oxoisoquinoline-4-carboxylate has a molecular weight of 276.25 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dimethyl-7-nitro-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 102125046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).