methyl 4-methoxy-1-[(2-nitrophenyl)methyl]-2-oxocyclopent-3-ene-1-carboxylate

C15H15NO6 — CID 44541711

IUPACmethyl 4-methoxy-1-[(2-nitrophenyl)methyl]-2-oxocyclopent-3-ene-1-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2[N+](=O)[O-])CC(OC)=CC1=O
InChIInChI=1S/C15H15NO6/c1-21-11-7-13(17)15(9-11,14(18)22-2)8-10-5-3-4-6-12(10)16(19)20/h3-7H,8-9H2,1-2H3
InChIKeyYMPKSJVROMUJRI-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.80
Rot. Bonds5

About methyl 4-methoxy-1-[(2-nitrophenyl)methyl]-2-oxocyclopent-3-ene-1-carboxylate

methyl 4-methoxy-1-[(2-nitrophenyl)methyl]-2-oxocyclopent-3-ene-1-carboxylate (PubChem CID 44541711) has the molecular formula C15H15NO6 and a molecular weight of 305.29 g/mol. Its IUPAC name is methyl 4-methoxy-1-[(2-nitrophenyl)methyl]-2-oxocyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-methoxy-1-[(2-nitrophenyl)methyl]-2-oxocyclopent-3-ene-1-carboxylate
PubChem CID44541711
Molecular FormulaC15H15NO6
Molecular Weight305.29 g/mol
Exact Mass305.09
IUPAC Namemethyl 4-methoxy-1-[(2-nitrophenyl)methyl]-2-oxocyclopent-3-ene-1-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2[N+](=O)[O-])CC(OC)=CC1=O
InChIInChI=1S/C15H15NO6/c1-21-11-7-13(17)15(9-11,14(18)22-2)8-10-5-3-4-6-12(10)16(19)20/h3-7H,8-9H2,1-2H3
InChIKeyYMPKSJVROMUJRI-UHFFFAOYSA-N
XLogP1.80
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 methyl 4-methoxy-1-[(2-nitrophenyl)methyl]-2-oxocyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl 4-methoxy-1-[(2-nitrophenyl)methyl]-2-oxocyclopent-3-ene-1-carboxylate (CID 44541711) is methyl 4-methoxy-1-[(2-nitrophenyl)methyl]-2-oxocyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4-methoxy-1-[(2-nitrophenyl)methyl]-2-oxocyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl 4-methoxy-1-[(2-nitrophenyl)methyl]-2-oxocyclopent-3-ene-1-carboxylate is COC(=O)C1(Cc2ccccc2[N+](=O)[O-])CC(OC)=CC1=O.
What is the InChIKey of methyl 4-methoxy-1-[(2-nitrophenyl)methyl]-2-oxocyclopent-3-ene-1-carboxylate?
The InChIKey is YMPKSJVROMUJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO6/c1-21-11-7-13(17)15(9-11,14(18)22-2)8-10-5-3-4-6-12(10)16(19)20/h3-7H,8-9H2,1-2H3.
What are the key properties of methyl 4-methoxy-1-[(2-nitrophenyl)methyl]-2-oxocyclopent-3-ene-1-carboxylate?
methyl 4-methoxy-1-[(2-nitrophenyl)methyl]-2-oxocyclopent-3-ene-1-carboxylate has a molecular weight of 305.29 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-1-[(2-nitrophenyl)methyl]-2-oxocyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 44541711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).