methyl 3-chloro-4-formyl-1H-pyrrole-2-carboxylate

C7H6ClNO3 — CID 86644899

IUPACmethyl 3-chloro-4-formyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(C=O)c1Cl
InChIInChI=1S/C7H6ClNO3/c1-12-7(11)6-5(8)4(3-10)2-9-6/h2-3,9H,1H3
InChIKeyWOQHLECXHLCDEM-UHFFFAOYSA-N
MW187.58 g/mol
LogP1.27
Rot. Bonds2

About methyl 3-chloro-4-formyl-1H-pyrrole-2-carboxylate

methyl 3-chloro-4-formyl-1H-pyrrole-2-carboxylate (PubChem CID 86644899) has the molecular formula C7H6ClNO3 and a molecular weight of 187.58 g/mol. Its IUPAC name is methyl 3-chloro-4-formyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-4-formyl-1H-pyrrole-2-carboxylate
PubChem CID86644899
Molecular FormulaC7H6ClNO3
Molecular Weight187.58 g/mol
Exact Mass187.00
IUPAC Namemethyl 3-chloro-4-formyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(C=O)c1Cl
InChIInChI=1S/C7H6ClNO3/c1-12-7(11)6-5(8)4(3-10)2-9-6/h2-3,9H,1H3
InChIKeyWOQHLECXHLCDEM-UHFFFAOYSA-N
XLogP1.27
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.58
LogP ≤ 51.27
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 3-chloro-4-formyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-chloro-4-formyl-1H-pyrrole-2-carboxylate (CID 86644899) is methyl 3-chloro-4-formyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-4-formyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-chloro-4-formyl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]cc(C=O)c1Cl.
What is the InChIKey of methyl 3-chloro-4-formyl-1H-pyrrole-2-carboxylate?
The InChIKey is WOQHLECXHLCDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO3/c1-12-7(11)6-5(8)4(3-10)2-9-6/h2-3,9H,1H3.
What are the key properties of methyl 3-chloro-4-formyl-1H-pyrrole-2-carboxylate?
methyl 3-chloro-4-formyl-1H-pyrrole-2-carboxylate has a molecular weight of 187.58 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-formyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 86644899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).