4-chloro-1-(3-methoxypropyl)-2-methyl-5-propan-2-ylpyrrole-3-carbaldehyde

C13H20ClNO2 — CID 91672412

IUPAC4-chloro-1-(3-methoxypropyl)-2-methyl-5-propan-2-ylpyrrole-3-carbaldehyde
SMILESCOCCCn1c(C)c(C=O)c(Cl)c1C(C)C
InChIInChI=1S/C13H20ClNO2/c1-9(2)13-12(14)11(8-16)10(3)15(13)6-5-7-17-4/h8-9H,5-7H2,1-4H3
InChIKeySXQXHZFZIIKECD-UHFFFAOYSA-N
MW257.76 g/mol
LogP3.42
Rot. Bonds6

About 4-chloro-1-(3-methoxypropyl)-2-methyl-5-propan-2-ylpyrrole-3-carbaldehyde

4-chloro-1-(3-methoxypropyl)-2-methyl-5-propan-2-ylpyrrole-3-carbaldehyde (PubChem CID 91672412) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 4-chloro-1-(3-methoxypropyl)-2-methyl-5-propan-2-ylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name4-chloro-1-(3-methoxypropyl)-2-methyl-5-propan-2-ylpyrrole-3-carbaldehyde
PubChem CID91672412
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name4-chloro-1-(3-methoxypropyl)-2-methyl-5-propan-2-ylpyrrole-3-carbaldehyde
SMILESCOCCCn1c(C)c(C=O)c(Cl)c1C(C)C
InChIInChI=1S/C13H20ClNO2/c1-9(2)13-12(14)11(8-16)10(3)15(13)6-5-7-17-4/h8-9H,5-7H2,1-4H3
InChIKeySXQXHZFZIIKECD-UHFFFAOYSA-N
XLogP3.42
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3-methoxypropyl)-2-methyl-5-propan-2-ylpyrrole-3-carbaldehyde?
The IUPAC name of 4-chloro-1-(3-methoxypropyl)-2-methyl-5-propan-2-ylpyrrole-3-carbaldehyde (CID 91672412) is 4-chloro-1-(3-methoxypropyl)-2-methyl-5-propan-2-ylpyrrole-3-carbaldehyde.
What is the SMILES notation for 4-chloro-1-(3-methoxypropyl)-2-methyl-5-propan-2-ylpyrrole-3-carbaldehyde?
The canonical SMILES for 4-chloro-1-(3-methoxypropyl)-2-methyl-5-propan-2-ylpyrrole-3-carbaldehyde is COCCCn1c(C)c(C=O)c(Cl)c1C(C)C.
What is the InChIKey of 4-chloro-1-(3-methoxypropyl)-2-methyl-5-propan-2-ylpyrrole-3-carbaldehyde?
The InChIKey is SXQXHZFZIIKECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-9(2)13-12(14)11(8-16)10(3)15(13)6-5-7-17-4/h8-9H,5-7H2,1-4H3.
What are the key properties of 4-chloro-1-(3-methoxypropyl)-2-methyl-5-propan-2-ylpyrrole-3-carbaldehyde?
4-chloro-1-(3-methoxypropyl)-2-methyl-5-propan-2-ylpyrrole-3-carbaldehyde has a molecular weight of 257.76 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3-methoxypropyl)-2-methyl-5-propan-2-ylpyrrole-3-carbaldehyde is sourced from PubChem (CID 91672412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).