2-(2-formylpyrrol-1-yl)heptanedioic acid

C12H15NO5 — CID 88796877

IUPAC2-(2-formylpyrrol-1-yl)heptanedioic acid
SMILESO=Cc1cccn1C(CCCCC(=O)O)C(=O)O
InChIInChI=1S/C12H15NO5/c14-8-9-4-3-7-13(9)10(12(17)18)5-1-2-6-11(15)16/h3-4,7-8,10H,1-2,5-6H2,(H,15,16)(H,17,18)
InChIKeyQNEUQYLFAOSNFQ-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.57
Rot. Bonds8

About 2-(2-formylpyrrol-1-yl)heptanedioic acid

2-(2-formylpyrrol-1-yl)heptanedioic acid (PubChem CID 88796877) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-(2-formylpyrrol-1-yl)heptanedioic acid.

Molecular Properties

Compound Name2-(2-formylpyrrol-1-yl)heptanedioic acid
PubChem CID88796877
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name2-(2-formylpyrrol-1-yl)heptanedioic acid
SMILESO=Cc1cccn1C(CCCCC(=O)O)C(=O)O
InChIInChI=1S/C12H15NO5/c14-8-9-4-3-7-13(9)10(12(17)18)5-1-2-6-11(15)16/h3-4,7-8,10H,1-2,5-6H2,(H,15,16)(H,17,18)
InChIKeyQNEUQYLFAOSNFQ-UHFFFAOYSA-N
XLogP1.57
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(2-formylpyrrol-1-yl)-4-phenylbutanoate
CID 164884512
prop-2-ynyl 2-(2-formylpyrrol-1-yl)butanoate
CID 82534060
1-[3-(3-methoxyphenyl)-1-oxo-1-phenylpropan-2-yl]pyrrole-2-carbaldehyde
CID 142729861
1-(5-methylhexyl)pyrrole-2-carbaldehyde
CID 115326772
1-(1-carboxybutyl)pyrrole-2-carboxylic acid
CID 69470753
2-phenyloctadecanedioic acid
CID 23016344
methyl (2S,3S)-2-(2-formylpyrrol-1-yl)-3-methylpentanoate
CID 164884511
1-(1-cyclopropylethyl)pyrrole-2-carbaldehyde
CID 43533732
2-(3-methyl-2-oxo-1-pyridinyl)pentanoic acid
CID 82032056
2-(1,3-dihydroisoindol-2-yl)pentanedioic acid
CID 4887676
6-phenyloct-7-enoic acid
CID 118941596
6-fluoro-6-phenylhexanoic acid
CID 70054294

Frequently Asked Questions

What is the IUPAC name of 2-(2-formylpyrrol-1-yl)heptanedioic acid?
The IUPAC name of 2-(2-formylpyrrol-1-yl)heptanedioic acid (CID 88796877) is 2-(2-formylpyrrol-1-yl)heptanedioic acid.
What is the SMILES notation for 2-(2-formylpyrrol-1-yl)heptanedioic acid?
The canonical SMILES for 2-(2-formylpyrrol-1-yl)heptanedioic acid is O=Cc1cccn1C(CCCCC(=O)O)C(=O)O.
What is the InChIKey of 2-(2-formylpyrrol-1-yl)heptanedioic acid?
The InChIKey is QNEUQYLFAOSNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c14-8-9-4-3-7-13(9)10(12(17)18)5-1-2-6-11(15)16/h3-4,7-8,10H,1-2,5-6H2,(H,15,16)(H,17,18).
What are the key properties of 2-(2-formylpyrrol-1-yl)heptanedioic acid?
2-(2-formylpyrrol-1-yl)heptanedioic acid has a molecular weight of 253.25 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-formylpyrrol-1-yl)heptanedioic acid is sourced from PubChem (CID 88796877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).