dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate

C17H17NO7 — CID 10914985

IUPACdimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)OC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H17NO7/c1-9-13(16(19)23-3)15(14(10(2)25-9)17(20)24-4)11-7-5-6-8-12(11)18(21)22/h5-8,15H,1-4H3
InChIKeyVHVVOADUJLTQAO-UHFFFAOYSA-N
MW347.32 g/mol
LogP2.60
Rot. Bonds4

About dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate

dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate (PubChem CID 10914985) has the molecular formula C17H17NO7 and a molecular weight of 347.32 g/mol. Its IUPAC name is dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate
PubChem CID10914985
Molecular FormulaC17H17NO7
Molecular Weight347.32 g/mol
Exact Mass347.10
IUPAC Namedimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)OC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H17NO7/c1-9-13(16(19)23-3)15(14(10(2)25-9)17(20)24-4)11-7-5-6-8-12(11)18(21)22/h5-8,15H,1-4H3
InChIKeyVHVVOADUJLTQAO-UHFFFAOYSA-N
XLogP2.60
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 52.60
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'}

Analyze dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 1-(2-hydroxyethyl)-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 102146847
3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10364866
ethyl 5-acetyl-2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 3128779
dimethyl 2-((18F)fluoromethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 177410356
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 687409
5-O-(2-hydroxypropyl) 3-O-methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101054021
methyl 5-(furan-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70465706
5-O-cyclopentyl 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14129938
3-O-methyl 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70427595
prop-2-enyl 6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 3900252
methyl 2-amino-6-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70610503
1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 173365526

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate?
The IUPAC name of dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate (CID 10914985) is dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate is COC(=O)C1=C(C)OC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate?
The InChIKey is VHVVOADUJLTQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO7/c1-9-13(16(19)23-3)15(14(10(2)25-9)17(20)24-4)11-7-5-6-8-12(11)18(21)22/h5-8,15H,1-4H3.
What are the key properties of dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate?
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate has a molecular weight of 347.32 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate is sourced from PubChem (CID 10914985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).