methyl 3-methyl-5-nitroisoquinoline-1-carboxylate

C12H10N2O4 — CID 82572089

IUPACmethyl 3-methyl-5-nitroisoquinoline-1-carboxylate
SMILESCOC(=O)c1nc(C)cc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C12H10N2O4/c1-7-6-9-8(11(13-7)12(15)18-2)4-3-5-10(9)14(16)17/h3-6H,1-2H3
InChIKeyVFQHMTUFRPEBNM-UHFFFAOYSA-N
MW246.22 g/mol
LogP2.24
Rot. Bonds2

About methyl 3-methyl-5-nitroisoquinoline-1-carboxylate

methyl 3-methyl-5-nitroisoquinoline-1-carboxylate (PubChem CID 82572089) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is methyl 3-methyl-5-nitroisoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-5-nitroisoquinoline-1-carboxylate
PubChem CID82572089
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Namemethyl 3-methyl-5-nitroisoquinoline-1-carboxylate
SMILESCOC(=O)c1nc(C)cc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C12H10N2O4/c1-7-6-9-8(11(13-7)12(15)18-2)4-3-5-10(9)14(16)17/h3-6H,1-2H3
InChIKeyVFQHMTUFRPEBNM-UHFFFAOYSA-N
XLogP2.24
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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CID 139128739
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methyl 3-nitro-2-(2-oxopropoxy)benzoate
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methyl 7-nitro-1H-indole-3-carboxylate
CID 11413351
2,4-dimethyl-8-nitroquinoline
CID 608736
methyl 3-(7-nitro-1,2,3,4-tetrahydrochrysen-3-yl)isoquinoline-1-carboxylate
CID 174388833
2-O-methyl 6-O-(2-methyl-3-nitrophenyl) pyridine-2,6-dicarboxylate
CID 56796753
methyl 1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxylate
CID 75497619
methyl 2-(4-nitronaphthalen-2-yl)benzoate
CID 67565279
methyl 2-(2-methoxyethoxymethoxy)-3-nitrobenzoate
CID 58222805
methyl 6-methyl-4-nitropyridine-2-carboxylate
CID 55277247

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-nitroisoquinoline-1-carboxylate?
The IUPAC name of methyl 3-methyl-5-nitroisoquinoline-1-carboxylate (CID 82572089) is methyl 3-methyl-5-nitroisoquinoline-1-carboxylate.
What is the SMILES notation for methyl 3-methyl-5-nitroisoquinoline-1-carboxylate?
The canonical SMILES for methyl 3-methyl-5-nitroisoquinoline-1-carboxylate is COC(=O)c1nc(C)cc2c([N+](=O)[O-])cccc12.
What is the InChIKey of methyl 3-methyl-5-nitroisoquinoline-1-carboxylate?
The InChIKey is VFQHMTUFRPEBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-7-6-9-8(11(13-7)12(15)18-2)4-3-5-10(9)14(16)17/h3-6H,1-2H3.
What are the key properties of methyl 3-methyl-5-nitroisoquinoline-1-carboxylate?
methyl 3-methyl-5-nitroisoquinoline-1-carboxylate has a molecular weight of 246.22 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-nitroisoquinoline-1-carboxylate is sourced from PubChem (CID 82572089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).