methyl 4-formyl-1H-pyrrole-2-carboxylate

C7H7NO3 — CID 640310

IUPACmethyl 4-formyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C=O)c[nH]1
InChIInChI=1S/C7H7NO3/c1-11-7(10)6-2-5(4-9)3-8-6/h2-4,8H,1H3
InChIKeyMIBDQVZPRVDXQP-UHFFFAOYSA-N
MW153.14 g/mol
LogP0.61
Rot. Bonds2

About methyl 4-formyl-1H-pyrrole-2-carboxylate

methyl 4-formyl-1H-pyrrole-2-carboxylate (PubChem CID 640310) has the molecular formula C7H7NO3 and a molecular weight of 153.14 g/mol. Its IUPAC name is methyl 4-formyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-formyl-1H-pyrrole-2-carboxylate
PubChem CID640310
Molecular FormulaC7H7NO3
Molecular Weight153.14 g/mol
Exact Mass153.04
IUPAC Namemethyl 4-formyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C=O)c[nH]1
InChIInChI=1S/C7H7NO3/c1-11-7(10)6-2-5(4-9)3-8-6/h2-4,8H,1H3
InChIKeyMIBDQVZPRVDXQP-UHFFFAOYSA-N
XLogP0.61
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-formyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-formyl-1H-pyrrole-2-carboxylate (CID 640310) is methyl 4-formyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-formyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-formyl-1H-pyrrole-2-carboxylate is COC(=O)c1cc(C=O)c[nH]1.
What is the InChIKey of methyl 4-formyl-1H-pyrrole-2-carboxylate?
The InChIKey is MIBDQVZPRVDXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3/c1-11-7(10)6-2-5(4-9)3-8-6/h2-4,8H,1H3.
What are the key properties of methyl 4-formyl-1H-pyrrole-2-carboxylate?
methyl 4-formyl-1H-pyrrole-2-carboxylate has a molecular weight of 153.14 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-formyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 640310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).