methyl 2-methyl-5-[(4-nitrobenzoyl)amino]-6-oxopyran-3-carboxylate

C15H12N2O7 — CID 1475735

IUPACmethyl 2-methyl-5-[(4-nitrobenzoyl)amino]-6-oxopyran-3-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(=O)oc1C
InChIInChI=1S/C15H12N2O7/c1-8-11(14(19)23-2)7-12(15(20)24-8)16-13(18)9-3-5-10(6-4-9)17(21)22/h3-7H,1-2H3,(H,16,18)
InChIKeyYAUFWSRDPNWWCH-UHFFFAOYSA-N
MW332.27 g/mol
LogP1.90
Rot. Bonds4

About methyl 2-methyl-5-[(4-nitrobenzoyl)amino]-6-oxopyran-3-carboxylate

methyl 2-methyl-5-[(4-nitrobenzoyl)amino]-6-oxopyran-3-carboxylate (PubChem CID 1475735) has the molecular formula C15H12N2O7 and a molecular weight of 332.27 g/mol. Its IUPAC name is methyl 2-methyl-5-[(4-nitrobenzoyl)amino]-6-oxopyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[(4-nitrobenzoyl)amino]-6-oxopyran-3-carboxylate
PubChem CID1475735
Molecular FormulaC15H12N2O7
Molecular Weight332.27 g/mol
Exact Mass332.06
IUPAC Namemethyl 2-methyl-5-[(4-nitrobenzoyl)amino]-6-oxopyran-3-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(=O)oc1C
InChIInChI=1S/C15H12N2O7/c1-8-11(14(19)23-2)7-12(15(20)24-8)16-13(18)9-3-5-10(6-4-9)17(21)22/h3-7H,1-2H3,(H,16,18)
InChIKeyYAUFWSRDPNWWCH-UHFFFAOYSA-N
XLogP1.90
TPSA128.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[(4-nitrobenzoyl)amino]-6-oxopyran-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[(4-nitrobenzoyl)amino]-6-oxopyran-3-carboxylate (CID 1475735) is methyl 2-methyl-5-[(4-nitrobenzoyl)amino]-6-oxopyran-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[(4-nitrobenzoyl)amino]-6-oxopyran-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[(4-nitrobenzoyl)amino]-6-oxopyran-3-carboxylate is COC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(=O)oc1C.
What is the InChIKey of methyl 2-methyl-5-[(4-nitrobenzoyl)amino]-6-oxopyran-3-carboxylate?
The InChIKey is YAUFWSRDPNWWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O7/c1-8-11(14(19)23-2)7-12(15(20)24-8)16-13(18)9-3-5-10(6-4-9)17(21)22/h3-7H,1-2H3,(H,16,18).
What are the key properties of methyl 2-methyl-5-[(4-nitrobenzoyl)amino]-6-oxopyran-3-carboxylate?
methyl 2-methyl-5-[(4-nitrobenzoyl)amino]-6-oxopyran-3-carboxylate has a molecular weight of 332.27 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[(4-nitrobenzoyl)amino]-6-oxopyran-3-carboxylate is sourced from PubChem (CID 1475735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).