methyl 5-methyl-7-nitropyrrolo[3,2-d]pyrimidine-4-carboxylate

C9H8N4O4 — CID 90732840

IUPACmethyl 5-methyl-7-nitropyrrolo[3,2-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1ncnc2c([N+](=O)[O-])cn(C)c12
InChIInChI=1S/C9H8N4O4/c1-12-3-5(13(15)16)6-8(12)7(9(14)17-2)11-4-10-6/h3-4H,1-2H3
InChIKeySCUYBBAYZKPVOC-UHFFFAOYSA-N
MW236.19 g/mol
LogP0.66
Rot. Bonds2

About methyl 5-methyl-7-nitropyrrolo[3,2-d]pyrimidine-4-carboxylate

methyl 5-methyl-7-nitropyrrolo[3,2-d]pyrimidine-4-carboxylate (PubChem CID 90732840) has the molecular formula C9H8N4O4 and a molecular weight of 236.19 g/mol. Its IUPAC name is methyl 5-methyl-7-nitropyrrolo[3,2-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-7-nitropyrrolo[3,2-d]pyrimidine-4-carboxylate
PubChem CID90732840
Molecular FormulaC9H8N4O4
Molecular Weight236.19 g/mol
Exact Mass236.05
IUPAC Namemethyl 5-methyl-7-nitropyrrolo[3,2-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1ncnc2c([N+](=O)[O-])cn(C)c12
InChIInChI=1S/C9H8N4O4/c1-12-3-5(13(15)16)6-8(12)7(9(14)17-2)11-4-10-6/h3-4H,1-2H3
InChIKeySCUYBBAYZKPVOC-UHFFFAOYSA-N
XLogP0.66
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-methyl-3-nitropyrrole-2-carboxylate
CID 133061366
methyl 1-tert-butyl-4-nitropyrazole-3-carboxylate
CID 122515356
methyl 1-(chloromethyl)-4-nitropyrazole-3-carboxylate
CID 50896714
methyl 5-chloro-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate
CID 73425278
methyl 1-methyl-2-nitroimidazole-4-carboxylate
CID 118703818
methyl 4-nitro-1-(2-oxopropyl)pyrazole-3-carboxylate
CID 171665699
methyl 5-methyl-2-(2-nitrophenyl)triazole-4-carboxylate
CID 155933269
methyl 6-chloro-3-nitropyridine-2-carboxylate
CID 122129855
methyl 5-amino-1-[(2-methyl-3-nitrophenyl)methyl]imidazole-4-carboxylate
CID 103546328
methyl 5-(difluoromethyl)-3-nitropyridine-2-carboxylate
CID 134673314
methyl 1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-3-carboxylate
CID 19341428
methyl 5-nitro-4-(trifluoromethyl)pyridine-2-carboxylate
CID 133097202

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-7-nitropyrrolo[3,2-d]pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-methyl-7-nitropyrrolo[3,2-d]pyrimidine-4-carboxylate (CID 90732840) is methyl 5-methyl-7-nitropyrrolo[3,2-d]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-7-nitropyrrolo[3,2-d]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-methyl-7-nitropyrrolo[3,2-d]pyrimidine-4-carboxylate is COC(=O)c1ncnc2c([N+](=O)[O-])cn(C)c12.
What is the InChIKey of methyl 5-methyl-7-nitropyrrolo[3,2-d]pyrimidine-4-carboxylate?
The InChIKey is SCUYBBAYZKPVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O4/c1-12-3-5(13(15)16)6-8(12)7(9(14)17-2)11-4-10-6/h3-4H,1-2H3.
What are the key properties of methyl 5-methyl-7-nitropyrrolo[3,2-d]pyrimidine-4-carboxylate?
methyl 5-methyl-7-nitropyrrolo[3,2-d]pyrimidine-4-carboxylate has a molecular weight of 236.19 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-7-nitropyrrolo[3,2-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 90732840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).