methyl 5-chloro-4-formyl-2-methyl-1H-pyrrole-3-carboxylate

C8H8ClNO3 — CID 146082003

IUPACmethyl 5-chloro-4-formyl-2-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(Cl)c1C=O
InChIInChI=1S/C8H8ClNO3/c1-4-6(8(12)13-2)5(3-11)7(9)10-4/h3,10H,1-2H3
InChIKeyYXCDIQVDXOCAPS-UHFFFAOYSA-N
MW201.61 g/mol
LogP1.58
Rot. Bonds2

About methyl 5-chloro-4-formyl-2-methyl-1H-pyrrole-3-carboxylate

methyl 5-chloro-4-formyl-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 146082003) has the molecular formula C8H8ClNO3 and a molecular weight of 201.61 g/mol. Its IUPAC name is methyl 5-chloro-4-formyl-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-4-formyl-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID146082003
Molecular FormulaC8H8ClNO3
Molecular Weight201.61 g/mol
Exact Mass201.02
IUPAC Namemethyl 5-chloro-4-formyl-2-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(Cl)c1C=O
InChIInChI=1S/C8H8ClNO3/c1-4-6(8(12)13-2)5(3-11)7(9)10-4/h3,10H,1-2H3
InChIKeyYXCDIQVDXOCAPS-UHFFFAOYSA-N
XLogP1.58
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.61
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-chloro-3-formyl-2,4-dihydroxy-6-methylbenzoate
CID 6426724
methyl 5-[(E)-[(E)-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135549424
trimethyl 4-chloro-5,6-dihydroxybenzene-1,2,3-tricarboxylate
CID 53254317
methyl 2,3,4,5,6-pentachlorobenzoate
CID 12827694
methyl 2,4-dichloro-6-methylpyrimidine-5-carboxylate;methyl 6-methyl-2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 158349743
5-chloro-3-methyl-1H-pyrrole-2,4-dicarbaldehyde
CID 59196761
methyl 2-formyl-4-methyl-1H-pyrrole-3-carboxylate
CID 71365627
methyl 3-formyl-2,6-dihydroxy-4-methoxybenzoate
CID 71332014
methyl 4-(2-aminoethyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 55254534
methyl 2,5-dichloro-3,6-dihydroxy-4-methylbenzoate
CID 140966674
dimethyl 3,6-diformylbenzene-1,2-dicarboxylate
CID 145162990
methyl 3-formyl-2-methyl-6-methylsulfonylbenzoate
CID 23178667

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-formyl-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-chloro-4-formyl-2-methyl-1H-pyrrole-3-carboxylate (CID 146082003) is methyl 5-chloro-4-formyl-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-4-formyl-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-chloro-4-formyl-2-methyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(Cl)c1C=O.
What is the InChIKey of methyl 5-chloro-4-formyl-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is YXCDIQVDXOCAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO3/c1-4-6(8(12)13-2)5(3-11)7(9)10-4/h3,10H,1-2H3.
What are the key properties of methyl 5-chloro-4-formyl-2-methyl-1H-pyrrole-3-carboxylate?
methyl 5-chloro-4-formyl-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 201.61 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-formyl-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 146082003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).