1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid

C13H13N3O5 — CID 157051091

IUPAC1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCn1cc(CC(=O)c2cc([N+](=O)[O-])cn2C)cc1C(=O)O
InChIInChI=1S/C13H13N3O5/c1-14-6-8(3-11(14)13(18)19)4-12(17)10-5-9(16(20)21)7-15(10)2/h3,5-7H,4H2,1-2H3,(H,18,19)
InChIKeyCPYYFWGCQGZVPK-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.40
Rot. Bonds5

About 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid

1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 157051091) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
PubChem CID157051091
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCn1cc(CC(=O)c2cc([N+](=O)[O-])cn2C)cc1C(=O)O
InChIInChI=1S/C13H13N3O5/c1-14-6-8(3-11(14)13(18)19)4-12(17)10-5-9(16(20)21)7-15(10)2/h3,5-7H,4H2,1-2H3,(H,18,19)
InChIKeyCPYYFWGCQGZVPK-UHFFFAOYSA-N
XLogP1.40
TPSA107.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.40
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 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid (CID 157051091) is 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid is Cn1cc(CC(=O)c2cc([N+](=O)[O-])cn2C)cc1C(=O)O.
What is the InChIKey of 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid?
The InChIKey is CPYYFWGCQGZVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-14-6-8(3-11(14)13(18)19)4-12(17)10-5-9(16(20)21)7-15(10)2/h3,5-7H,4H2,1-2H3,(H,18,19).
What are the key properties of 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid?
1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 291.26 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 157051091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).