bis(4-formyl-1-methylpyrrole-2-carboxylic acid);methyl 4-formyl-1H-pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate

C27H28N4O11 — CID 157314736

IUPACbis(4-formyl-1-methylpyrrole-2-carboxylic acid);methyl 4-formyl-1H-pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C=O)c[nH]1.COC(=O)c1ccc[nH]1.Cn1cc(C=O)cc1C(=O)O.Cn1cc(C=O)cc1C(=O)O
InChIInChI=1S/3C7H7NO3.C6H7NO2/c1-11-7(10)6-2-5(4-9)3-8-6;2*1-8-3-5(4-9)2-6(8)7(10)11;1-9-6(8)5-3-2-4-7-5/h2-4,8H,1H3;2*2-4H,1H3,(H,10,11);2-4,7H,1H3
InChIKeyBDLPCGGWDSOAEA-UHFFFAOYSA-N
MW584.54 g/mol
LogP2.49
Rot. Bonds7

About bis(4-formyl-1-methylpyrrole-2-carboxylic acid);methyl 4-formyl-1H-pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate

bis(4-formyl-1-methylpyrrole-2-carboxylic acid);methyl 4-formyl-1H-pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate (PubChem CID 157314736) has the molecular formula C27H28N4O11 and a molecular weight of 584.54 g/mol. Its IUPAC name is bis(4-formyl-1-methylpyrrole-2-carboxylic acid);methyl 4-formyl-1H-pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebis(4-formyl-1-methylpyrrole-2-carboxylic acid);methyl 4-formyl-1H-pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate
PubChem CID157314736
Molecular FormulaC27H28N4O11
Molecular Weight584.54 g/mol
Exact Mass584.18
IUPAC Namebis(4-formyl-1-methylpyrrole-2-carboxylic acid);methyl 4-formyl-1H-pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C=O)c[nH]1.COC(=O)c1ccc[nH]1.Cn1cc(C=O)cc1C(=O)O.Cn1cc(C=O)cc1C(=O)O
InChIInChI=1S/3C7H7NO3.C6H7NO2/c1-11-7(10)6-2-5(4-9)3-8-6;2*1-8-3-5(4-9)2-6(8)7(10)11;1-9-6(8)5-3-2-4-7-5/h2-4,8H,1H3;2*2-4H,1H3,(H,10,11);2-4,7H,1H3
InChIKeyBDLPCGGWDSOAEA-UHFFFAOYSA-N
XLogP2.49
TPSA219.85 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.54
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-formyl-1-methylpyrrole-2-carboxylic acid);methyl 4-formyl-1H-pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate?
The IUPAC name of bis(4-formyl-1-methylpyrrole-2-carboxylic acid);methyl 4-formyl-1H-pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate (CID 157314736) is bis(4-formyl-1-methylpyrrole-2-carboxylic acid);methyl 4-formyl-1H-pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate.
What is the SMILES notation for bis(4-formyl-1-methylpyrrole-2-carboxylic acid);methyl 4-formyl-1H-pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate?
The canonical SMILES for bis(4-formyl-1-methylpyrrole-2-carboxylic acid);methyl 4-formyl-1H-pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate is COC(=O)c1cc(C=O)c[nH]1.COC(=O)c1ccc[nH]1.Cn1cc(C=O)cc1C(=O)O.Cn1cc(C=O)cc1C(=O)O.
What is the InChIKey of bis(4-formyl-1-methylpyrrole-2-carboxylic acid);methyl 4-formyl-1H-pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate?
The InChIKey is BDLPCGGWDSOAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H7NO3.C6H7NO2/c1-11-7(10)6-2-5(4-9)3-8-6;2*1-8-3-5(4-9)2-6(8)7(10)11;1-9-6(8)5-3-2-4-7-5/h2-4,8H,1H3;2*2-4H,1H3,(H,10,11);2-4,7H,1H3.
What are the key properties of bis(4-formyl-1-methylpyrrole-2-carboxylic acid);methyl 4-formyl-1H-pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate?
bis(4-formyl-1-methylpyrrole-2-carboxylic acid);methyl 4-formyl-1H-pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate has a molecular weight of 584.54 g/mol, XLogP of 2.49, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-formyl-1-methylpyrrole-2-carboxylic acid);methyl 4-formyl-1H-pyrrole-2-carboxylate;methyl 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 157314736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).