2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclopent-2-en-1-one

C14H15NO6 — CID 101357892

IUPAC2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclopent-2-en-1-one
SMILESCOc1cc(C(O)C2=CCCC2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H15NO6/c1-20-12-6-9(10(15(18)19)7-13(12)21-2)14(17)8-4-3-5-11(8)16/h4,6-7,14,17H,3,5H2,1-2H3
InChIKeySQJYAPFZINLONR-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.93
Rot. Bonds5

About 2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclopent-2-en-1-one

2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclopent-2-en-1-one (PubChem CID 101357892) has the molecular formula C14H15NO6 and a molecular weight of 293.28 g/mol. Its IUPAC name is 2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclopent-2-en-1-one
PubChem CID101357892
Molecular FormulaC14H15NO6
Molecular Weight293.28 g/mol
Exact Mass293.09
IUPAC Name2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclopent-2-en-1-one
SMILESCOc1cc(C(O)C2=CCCC2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H15NO6/c1-20-12-6-9(10(15(18)19)7-13(12)21-2)14(17)8-4-3-5-11(8)16/h4,6-7,14,17H,3,5H2,1-2H3
InChIKeySQJYAPFZINLONR-UHFFFAOYSA-N
XLogP1.93
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclopent-2-en-1-one?
The IUPAC name of 2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclopent-2-en-1-one (CID 101357892) is 2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclopent-2-en-1-one.
What is the SMILES notation for 2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclopent-2-en-1-one?
The canonical SMILES for 2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclopent-2-en-1-one is COc1cc(C(O)C2=CCCC2=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclopent-2-en-1-one?
The InChIKey is SQJYAPFZINLONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO6/c1-20-12-6-9(10(15(18)19)7-13(12)21-2)14(17)8-4-3-5-11(8)16/h4,6-7,14,17H,3,5H2,1-2H3.
What are the key properties of 2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclopent-2-en-1-one?
2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclopent-2-en-1-one has a molecular weight of 293.28 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethoxy-2-nitrophenyl)-hydroxymethyl]cyclopent-2-en-1-one is sourced from PubChem (CID 101357892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).