2-(2,5-dioxopyrrol-1-yl)ethyl formate;1-methoxy-4-nitrobenzene

C14H14N2O7 — CID 145156596

IUPAC2-(2,5-dioxopyrrol-1-yl)ethyl formate;1-methoxy-4-nitrobenzene
SMILESCOc1ccc([N+](=O)[O-])cc1.O=COCCN1C(=O)C=CC1=O
InChIInChI=1S/C7H7NO4.C7H7NO3/c9-5-12-4-3-8-6(10)1-2-7(8)11;1-11-7-4-2-6(3-5-7)8(9)10/h1-2,5H,3-4H2;2-5H,1H3
InChIKeyMRQLJARLDNUJGU-UHFFFAOYSA-N
MW322.27 g/mol
LogP0.69
Rot. Bonds6

About 2-(2,5-dioxopyrrol-1-yl)ethyl formate;1-methoxy-4-nitrobenzene

2-(2,5-dioxopyrrol-1-yl)ethyl formate;1-methoxy-4-nitrobenzene (PubChem CID 145156596) has the molecular formula C14H14N2O7 and a molecular weight of 322.27 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)ethyl formate;1-methoxy-4-nitrobenzene.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)ethyl formate;1-methoxy-4-nitrobenzene
PubChem CID145156596
Molecular FormulaC14H14N2O7
Molecular Weight322.27 g/mol
Exact Mass322.08
IUPAC Name2-(2,5-dioxopyrrol-1-yl)ethyl formate;1-methoxy-4-nitrobenzene
SMILESCOc1ccc([N+](=O)[O-])cc1.O=COCCN1C(=O)C=CC1=O
InChIInChI=1S/C7H7NO4.C7H7NO3/c9-5-12-4-3-8-6(10)1-2-7(8)11;1-11-7-4-2-6(3-5-7)8(9)10/h1-2,5H,3-4H2;2-5H,1H3
InChIKeyMRQLJARLDNUJGU-UHFFFAOYSA-N
XLogP0.69
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)ethyl formate;1-methoxy-4-nitrobenzene?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)ethyl formate;1-methoxy-4-nitrobenzene (CID 145156596) is 2-(2,5-dioxopyrrol-1-yl)ethyl formate;1-methoxy-4-nitrobenzene.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)ethyl formate;1-methoxy-4-nitrobenzene?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)ethyl formate;1-methoxy-4-nitrobenzene is COc1ccc([N+](=O)[O-])cc1.O=COCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)ethyl formate;1-methoxy-4-nitrobenzene?
The InChIKey is MRQLJARLDNUJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4.C7H7NO3/c9-5-12-4-3-8-6(10)1-2-7(8)11;1-11-7-4-2-6(3-5-7)8(9)10/h1-2,5H,3-4H2;2-5H,1H3.
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)ethyl formate;1-methoxy-4-nitrobenzene?
2-(2,5-dioxopyrrol-1-yl)ethyl formate;1-methoxy-4-nitrobenzene has a molecular weight of 322.27 g/mol, XLogP of 0.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrol-1-yl)ethyl formate;1-methoxy-4-nitrobenzene is sourced from PubChem (CID 145156596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).