4-hydroxy-6-methyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyran-2-one

C15H11NO6 — CID 135409970

IUPAC4-hydroxy-6-methyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(=O)o1
InChIInChI=1S/C15H11NO6/c1-9-8-13(18)14(15(19)22-9)12(17)7-4-10-2-5-11(6-3-10)16(20)21/h2-8,18H,1H3/b7-4+
InChIKeyFEIGDRCJLPMXIW-QPJJXVBHSA-N
MW301.25 g/mol
LogP2.46
Rot. Bonds4

About 4-hydroxy-6-methyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyran-2-one

4-hydroxy-6-methyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyran-2-one (PubChem CID 135409970) has the molecular formula C15H11NO6 and a molecular weight of 301.25 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyran-2-one
PubChem CID135409970
Molecular FormulaC15H11NO6
Molecular Weight301.25 g/mol
Exact Mass301.06
IUPAC Name4-hydroxy-6-methyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(=O)o1
InChIInChI=1S/C15H11NO6/c1-9-8-13(18)14(15(19)22-9)12(17)7-4-10-2-5-11(6-3-10)16(20)21/h2-8,18H,1H3/b7-4+
InChIKeyFEIGDRCJLPMXIW-QPJJXVBHSA-N
XLogP2.46
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 4-hydroxy-6-methyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyran-2-one (CID 135409970) is 4-hydroxy-6-methyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyran-2-one is Cc1cc(O)c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyran-2-one?
The InChIKey is FEIGDRCJLPMXIW-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H11NO6/c1-9-8-13(18)14(15(19)22-9)12(17)7-4-10-2-5-11(6-3-10)16(20)21/h2-8,18H,1H3/b7-4+.
What are the key properties of 4-hydroxy-6-methyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyran-2-one?
4-hydroxy-6-methyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyran-2-one has a molecular weight of 301.25 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyran-2-one is sourced from PubChem (CID 135409970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).