5-(3-methyl-2,5-dioxopyrrol-1-yl)-2-nitrobenzoic acid

C12H8N2O6 — CID 57215929

IUPAC5-(3-methyl-2,5-dioxopyrrol-1-yl)-2-nitrobenzoic acid
SMILESCC1=CC(=O)N(c2ccc([N+](=O)[O-])c(C(=O)O)c2)C1=O
InChIInChI=1S/C12H8N2O6/c1-6-4-10(15)13(11(6)16)7-2-3-9(14(19)20)8(5-7)12(17)18/h2-5H,1H3,(H,17,18)
InChIKeyYEJYRQRHHJOWTQ-UHFFFAOYSA-N
MW276.20 g/mol
LogP1.11
Rot. Bonds3

About 5-(3-methyl-2,5-dioxopyrrol-1-yl)-2-nitrobenzoic acid

5-(3-methyl-2,5-dioxopyrrol-1-yl)-2-nitrobenzoic acid (PubChem CID 57215929) has the molecular formula C12H8N2O6 and a molecular weight of 276.20 g/mol. Its IUPAC name is 5-(3-methyl-2,5-dioxopyrrol-1-yl)-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-(3-methyl-2,5-dioxopyrrol-1-yl)-2-nitrobenzoic acid
PubChem CID57215929
Molecular FormulaC12H8N2O6
Molecular Weight276.20 g/mol
Exact Mass276.04
IUPAC Name5-(3-methyl-2,5-dioxopyrrol-1-yl)-2-nitrobenzoic acid
SMILESCC1=CC(=O)N(c2ccc([N+](=O)[O-])c(C(=O)O)c2)C1=O
InChIInChI=1S/C12H8N2O6/c1-6-4-10(15)13(11(6)16)7-2-3-9(14(19)20)8(5-7)12(17)18/h2-5H,1H3,(H,17,18)
InChIKeyYEJYRQRHHJOWTQ-UHFFFAOYSA-N
XLogP1.11
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrobenzoic acid
CID 64693010
3-bromo-1-(4-hydroxy-3-nitrophenyl)pyrrole-2,5-dione
CID 129207331
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-nitrobenzoic acid
CID 26598019
5-[(3-carboxy-4-nitrophenyl)diselanyl]-2-nitrobenzoic acid
CID 51354468
5-[[formyl(methyl)amino]methyl]-2-nitrobenzoic acid
CID 58018326
1-(2,4-difluoro-5-nitrophenyl)-3-methylpyrrole-2,5-dione
CID 60975191
(3-carboxy-4-nitrophenyl)-trimethylazanium
CID 50991259
5-(4-hydroxy-4-methylazepan-1-yl)-2-nitrobenzoic acid
CID 107404900
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-nitrobenzoic acid
CID 65320737
5-methoxy-2-(3-methyl-2,5-dioxopyrrol-1-yl)benzoic acid
CID 115411271
CID 131882464
CID 131882464
5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid
CID 177311055

Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-2,5-dioxopyrrol-1-yl)-2-nitrobenzoic acid?
The IUPAC name of 5-(3-methyl-2,5-dioxopyrrol-1-yl)-2-nitrobenzoic acid (CID 57215929) is 5-(3-methyl-2,5-dioxopyrrol-1-yl)-2-nitrobenzoic acid.
What is the SMILES notation for 5-(3-methyl-2,5-dioxopyrrol-1-yl)-2-nitrobenzoic acid?
The canonical SMILES for 5-(3-methyl-2,5-dioxopyrrol-1-yl)-2-nitrobenzoic acid is CC1=CC(=O)N(c2ccc([N+](=O)[O-])c(C(=O)O)c2)C1=O.
What is the InChIKey of 5-(3-methyl-2,5-dioxopyrrol-1-yl)-2-nitrobenzoic acid?
The InChIKey is YEJYRQRHHJOWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O6/c1-6-4-10(15)13(11(6)16)7-2-3-9(14(19)20)8(5-7)12(17)18/h2-5H,1H3,(H,17,18).
What are the key properties of 5-(3-methyl-2,5-dioxopyrrol-1-yl)-2-nitrobenzoic acid?
5-(3-methyl-2,5-dioxopyrrol-1-yl)-2-nitrobenzoic acid has a molecular weight of 276.20 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-2,5-dioxopyrrol-1-yl)-2-nitrobenzoic acid is sourced from PubChem (CID 57215929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).