4-[(5-formyl-2-methyl-1H-pyrrol-3-yl)methyl]-5-methyl-1H-pyrrole-2-carbaldehyde

C13H14N2O2 — CID 86220426

IUPAC4-[(5-formyl-2-methyl-1H-pyrrol-3-yl)methyl]-5-methyl-1H-pyrrole-2-carbaldehyde
SMILESCc1[nH]c(C=O)cc1Cc1cc(C=O)[nH]c1C
InChIInChI=1S/C13H14N2O2/c1-8-10(4-12(6-16)14-8)3-11-5-13(7-17)15-9(11)2/h4-7,14-15H,3H2,1-2H3
InChIKeySLTFDCBYMLCAFJ-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.18
Rot. Bonds4

About 4-[(5-formyl-2-methyl-1H-pyrrol-3-yl)methyl]-5-methyl-1H-pyrrole-2-carbaldehyde

4-[(5-formyl-2-methyl-1H-pyrrol-3-yl)methyl]-5-methyl-1H-pyrrole-2-carbaldehyde (PubChem CID 86220426) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 4-[(5-formyl-2-methyl-1H-pyrrol-3-yl)methyl]-5-methyl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-[(5-formyl-2-methyl-1H-pyrrol-3-yl)methyl]-5-methyl-1H-pyrrole-2-carbaldehyde
PubChem CID86220426
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name4-[(5-formyl-2-methyl-1H-pyrrol-3-yl)methyl]-5-methyl-1H-pyrrole-2-carbaldehyde
SMILESCc1[nH]c(C=O)cc1Cc1cc(C=O)[nH]c1C
InChIInChI=1S/C13H14N2O2/c1-8-10(4-12(6-16)14-8)3-11-5-13(7-17)15-9(11)2/h4-7,14-15H,3H2,1-2H3
InChIKeySLTFDCBYMLCAFJ-UHFFFAOYSA-N
XLogP2.18
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-5-methyl-1H-pyrrole-2-carbaldehyde
CID 83668756
methyl 3-(5-formyl-2-methyl-1H-pyrrol-3-yl)propanoate
CID 14409956
5-bromo-4-methyl-1H-pyrrole-2-carbaldehyde
CID 15694079
4-ethyl-5-(3-trimethylsilylprop-1-ynyl)-1H-pyrrole-2-carbaldehyde
CID 141106411
1H-pyrrole-2,3,5-tricarbaldehyde
CID 12914964
ethyl 5-formyl-3-methyl-1H-pyrrole-2-carboxylate
CID 1113514
5-hydroxy-7-methyl-1H-indole-2-carbaldehyde
CID 105435999
5-chloro-1H-pyrrole-2,4-dicarbaldehyde
CID 14686211
2,4,6-triethylbenzene-1,3-dicarbaldehyde
CID 14870631
4-(difluoromethyl)-5-methyl-6-oxo-1H-pyridine-2-carbaldehyde
CID 118818290
6-formyl-3-methyl-2-oxo-1H-pyridine-4-carboxylic acid
CID 142838531
5-amino-4-(1-benzofuran-2-ylmethyl)-1H-pyrrole-2-carbaldehyde
CID 82374165

Frequently Asked Questions

What is the IUPAC name of 4-[(5-formyl-2-methyl-1H-pyrrol-3-yl)methyl]-5-methyl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 4-[(5-formyl-2-methyl-1H-pyrrol-3-yl)methyl]-5-methyl-1H-pyrrole-2-carbaldehyde (CID 86220426) is 4-[(5-formyl-2-methyl-1H-pyrrol-3-yl)methyl]-5-methyl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 4-[(5-formyl-2-methyl-1H-pyrrol-3-yl)methyl]-5-methyl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 4-[(5-formyl-2-methyl-1H-pyrrol-3-yl)methyl]-5-methyl-1H-pyrrole-2-carbaldehyde is Cc1[nH]c(C=O)cc1Cc1cc(C=O)[nH]c1C.
What is the InChIKey of 4-[(5-formyl-2-methyl-1H-pyrrol-3-yl)methyl]-5-methyl-1H-pyrrole-2-carbaldehyde?
The InChIKey is SLTFDCBYMLCAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-8-10(4-12(6-16)14-8)3-11-5-13(7-17)15-9(11)2/h4-7,14-15H,3H2,1-2H3.
What are the key properties of 4-[(5-formyl-2-methyl-1H-pyrrol-3-yl)methyl]-5-methyl-1H-pyrrole-2-carbaldehyde?
4-[(5-formyl-2-methyl-1H-pyrrol-3-yl)methyl]-5-methyl-1H-pyrrole-2-carbaldehyde has a molecular weight of 230.27 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-formyl-2-methyl-1H-pyrrol-3-yl)methyl]-5-methyl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 86220426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).