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

C14H15N3O5 — CID 157051092

IUPACmethyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CC(=O)c2cc([N+](=O)[O-])cn2C)cn1C
InChIInChI=1S/C14H15N3O5/c1-15-7-9(4-12(15)14(19)22-3)5-13(18)11-6-10(17(20)21)8-16(11)2/h4,6-8H,5H2,1-3H3
InChIKeyNQDQHKRWYIEZGN-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.48
Rot. Bonds5

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

methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate (PubChem CID 157051092) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate
PubChem CID157051092
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Namemethyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CC(=O)c2cc([N+](=O)[O-])cn2C)cn1C
InChIInChI=1S/C14H15N3O5/c1-15-7-9(4-12(15)14(19)22-3)5-13(18)11-6-10(17(20)21)8-16(11)2/h4,6-8H,5H2,1-3H3
InChIKeyNQDQHKRWYIEZGN-UHFFFAOYSA-N
XLogP1.48
TPSA96.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate (CID 157051092) is methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate is COC(=O)c1cc(CC(=O)c2cc([N+](=O)[O-])cn2C)cn1C.
What is the InChIKey of methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate?
The InChIKey is NQDQHKRWYIEZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-15-7-9(4-12(15)14(19)22-3)5-13(18)11-6-10(17(20)21)8-16(11)2/h4,6-8H,5H2,1-3H3.
What are the key properties of methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate?
methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate has a molecular weight of 305.29 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate is sourced from PubChem (CID 157051092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).