1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde

C12H13NO2 — CID 2414080

IUPAC1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1Cc1ccco1
InChIInChI=1S/C12H13NO2/c1-9-6-11(8-14)10(2)13(9)7-12-4-3-5-15-12/h3-6,8H,7H2,1-2H3
InChIKeyBXYHKQKRUPOGPW-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.56
Rot. Bonds3

About 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde

1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde (PubChem CID 2414080) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde
PubChem CID2414080
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1Cc1ccco1
InChIInChI=1S/C12H13NO2/c1-9-6-11(8-14)10(2)13(9)7-12-4-3-5-15-12/h3-6,8H,7H2,1-2H3
InChIKeyBXYHKQKRUPOGPW-UHFFFAOYSA-N
XLogP2.56
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.56
H-Bond Donors ≤ 50
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 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The IUPAC name of 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde (CID 2414080) is 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1Cc1ccco1.
What is the InChIKey of 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The InChIKey is BXYHKQKRUPOGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-9-6-11(8-14)10(2)13(9)7-12-4-3-5-15-12/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde?
1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde has a molecular weight of 203.24 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde is sourced from PubChem (CID 2414080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).