methyl 2,4-dimethyl-5-(2-nitrophenyl)-6-oxopyran-3-carboxylate

C15H13NO6 — CID 132600613

IUPACmethyl 2,4-dimethyl-5-(2-nitrophenyl)-6-oxopyran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(=O)c(-c2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C15H13NO6/c1-8-12(14(17)21-3)9(2)22-15(18)13(8)10-6-4-5-7-11(10)16(19)20/h4-7H,1-3H3
InChIKeyDUVMWGZNQIGAKI-UHFFFAOYSA-N
MW303.27 g/mol
LogP2.62
Rot. Bonds3

About methyl 2,4-dimethyl-5-(2-nitrophenyl)-6-oxopyran-3-carboxylate

methyl 2,4-dimethyl-5-(2-nitrophenyl)-6-oxopyran-3-carboxylate (PubChem CID 132600613) has the molecular formula C15H13NO6 and a molecular weight of 303.27 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-(2-nitrophenyl)-6-oxopyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-(2-nitrophenyl)-6-oxopyran-3-carboxylate
PubChem CID132600613
Molecular FormulaC15H13NO6
Molecular Weight303.27 g/mol
Exact Mass303.07
IUPAC Namemethyl 2,4-dimethyl-5-(2-nitrophenyl)-6-oxopyran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(=O)c(-c2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C15H13NO6/c1-8-12(14(17)21-3)9(2)22-15(18)13(8)10-6-4-5-7-11(10)16(19)20/h4-7H,1-3H3
InChIKeyDUVMWGZNQIGAKI-UHFFFAOYSA-N
XLogP2.62
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 52.62
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 5-(2-hydroxy-5-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate
CID 57015536
methyl 5-(5,5-diethyl-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate
CID 56617235
methyl 2,3-dimethyl-6-nitrobenzoate
CID 134648368
1-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-hydroxy-6-methyl-2-(2-nitrophenyl)benzene-1,3-dicarboxylate
CID 15680744
methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
CID 158472123
ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619292
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 10914985
methyl 2-(2-nitrophenyl)-5-oxo-4-[tris(4-methylphenyl)-λ5-phosphanylidene]furan-3-carboxylate
CID 71480937
methyl 6-bromo-2-methyl-3-nitrobenzoate
CID 58919616
methyl 5-nitro-1-oxoisochromene-3-carboxylate
CID 139128739
methyl 2-(2-methoxyphenyl)-3-nitrobenzoate
CID 22740443
methyl 2,4-dimethyl-5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 18100417

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-(2-nitrophenyl)-6-oxopyran-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-(2-nitrophenyl)-6-oxopyran-3-carboxylate (CID 132600613) is methyl 2,4-dimethyl-5-(2-nitrophenyl)-6-oxopyran-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-(2-nitrophenyl)-6-oxopyran-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-(2-nitrophenyl)-6-oxopyran-3-carboxylate is COC(=O)c1c(C)oc(=O)c(-c2ccccc2[N+](=O)[O-])c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-(2-nitrophenyl)-6-oxopyran-3-carboxylate?
The InChIKey is DUVMWGZNQIGAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO6/c1-8-12(14(17)21-3)9(2)22-15(18)13(8)10-6-4-5-7-11(10)16(19)20/h4-7H,1-3H3.
What are the key properties of methyl 2,4-dimethyl-5-(2-nitrophenyl)-6-oxopyran-3-carboxylate?
methyl 2,4-dimethyl-5-(2-nitrophenyl)-6-oxopyran-3-carboxylate has a molecular weight of 303.27 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-(2-nitrophenyl)-6-oxopyran-3-carboxylate is sourced from PubChem (CID 132600613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).