dimethyl 5-methyl-8-nitro-4-oxo-2H-pyrrolo[3,4-c]quinoline-1,3-dicarboxylate

C16H13N3O7 — CID 4980070

IUPACdimethyl 5-methyl-8-nitro-4-oxo-2H-pyrrolo[3,4-c]quinoline-1,3-dicarboxylate
SMILESCOC(=O)c1[nH]c(C(=O)OC)c2c1c(=O)n(C)c1ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H13N3O7/c1-18-9-5-4-7(19(23)24)6-8(9)10-11(14(18)20)13(16(22)26-3)17-12(10)15(21)25-2/h4-6,17H,1-3H3
InChIKeyPLAJFALHWBNNOE-UHFFFAOYSA-N
MW359.29 g/mol
LogP1.50
Rot. Bonds3

About dimethyl 5-methyl-8-nitro-4-oxo-2H-pyrrolo[3,4-c]quinoline-1,3-dicarboxylate

dimethyl 5-methyl-8-nitro-4-oxo-2H-pyrrolo[3,4-c]quinoline-1,3-dicarboxylate (PubChem CID 4980070) has the molecular formula C16H13N3O7 and a molecular weight of 359.29 g/mol. Its IUPAC name is dimethyl 5-methyl-8-nitro-4-oxo-2H-pyrrolo[3,4-c]quinoline-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-methyl-8-nitro-4-oxo-2H-pyrrolo[3,4-c]quinoline-1,3-dicarboxylate
PubChem CID4980070
Molecular FormulaC16H13N3O7
Molecular Weight359.29 g/mol
Exact Mass359.08
IUPAC Namedimethyl 5-methyl-8-nitro-4-oxo-2H-pyrrolo[3,4-c]quinoline-1,3-dicarboxylate
SMILESCOC(=O)c1[nH]c(C(=O)OC)c2c1c(=O)n(C)c1ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H13N3O7/c1-18-9-5-4-7(19(23)24)6-8(9)10-11(14(18)20)13(16(22)26-3)17-12(10)15(21)25-2/h4-6,17H,1-3H3
InChIKeyPLAJFALHWBNNOE-UHFFFAOYSA-N
XLogP1.50
TPSA133.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 4-hydroxy-1-methyl-7-nitro-2-oxoquinoline-3-carboxylate
CID 54677611
methyl 3-formyl-1-methyl-5-nitroindole-2-carboxylate
CID 154721985
1,3-dimethyl-6-nitroquinazoline-2,4-dione
CID 12666513
1-methoxy-2,9-dimethyl-6-nitrocarbazole-4-carboxylic acid
CID 68882457
methyl 5-methyl-2-(3-nitrophenyl)-1-oxopyrido[4,3-b]indole-4-carboxylate
CID 15941871
3-acetyl-1-methyl-5-nitrobenzimidazol-2-one
CID 802576
3-hydroxy-4-methoxy-1-methyl-7-nitroquinolin-2-one
CID 23300518
methyl 1-benzoyl-5-nitroindazole-3-carboxylate
CID 71818688
methyl 4-amino-6-nitro-2-oxo-1H-quinoline-3-carboxylate
CID 14663488
9-methoxy-3,6-dinitrocarbazole
CID 155908521
ethyl 3-chloro-1-methyl-5-nitroindole-2-carboxylate
CID 69142291
9-ethyl-3-methyl-6-nitro-[1,3]oxazino[6,5-b]indole-2,4-dione
CID 15145302

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-methyl-8-nitro-4-oxo-2H-pyrrolo[3,4-c]quinoline-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-methyl-8-nitro-4-oxo-2H-pyrrolo[3,4-c]quinoline-1,3-dicarboxylate (CID 4980070) is dimethyl 5-methyl-8-nitro-4-oxo-2H-pyrrolo[3,4-c]quinoline-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-methyl-8-nitro-4-oxo-2H-pyrrolo[3,4-c]quinoline-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-methyl-8-nitro-4-oxo-2H-pyrrolo[3,4-c]quinoline-1,3-dicarboxylate is COC(=O)c1[nH]c(C(=O)OC)c2c1c(=O)n(C)c1ccc([N+](=O)[O-])cc21.
What is the InChIKey of dimethyl 5-methyl-8-nitro-4-oxo-2H-pyrrolo[3,4-c]quinoline-1,3-dicarboxylate?
The InChIKey is PLAJFALHWBNNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O7/c1-18-9-5-4-7(19(23)24)6-8(9)10-11(14(18)20)13(16(22)26-3)17-12(10)15(21)25-2/h4-6,17H,1-3H3.
What are the key properties of dimethyl 5-methyl-8-nitro-4-oxo-2H-pyrrolo[3,4-c]quinoline-1,3-dicarboxylate?
dimethyl 5-methyl-8-nitro-4-oxo-2H-pyrrolo[3,4-c]quinoline-1,3-dicarboxylate has a molecular weight of 359.29 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-methyl-8-nitro-4-oxo-2H-pyrrolo[3,4-c]quinoline-1,3-dicarboxylate is sourced from PubChem (CID 4980070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).