2-(oxomethylidene)-7-pyrrol-1-ylheptanoic acid

C12H15NO3 — CID 22415349

IUPAC2-(oxomethylidene)-7-pyrrol-1-ylheptanoic acid
SMILESO=C=C(CCCCCn1cccc1)C(=O)O
InChIInChI=1S/C12H15NO3/c14-10-11(12(15)16)6-2-1-3-7-13-8-4-5-9-13/h4-5,8-9H,1-3,6-7H2,(H,15,16)
InChIKeyCDXGNPHUTUJLDV-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.89
Rot. Bonds7

About 2-(oxomethylidene)-7-pyrrol-1-ylheptanoic acid

2-(oxomethylidene)-7-pyrrol-1-ylheptanoic acid (PubChem CID 22415349) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-(oxomethylidene)-7-pyrrol-1-ylheptanoic acid.

Molecular Properties

Compound Name2-(oxomethylidene)-7-pyrrol-1-ylheptanoic acid
PubChem CID22415349
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-(oxomethylidene)-7-pyrrol-1-ylheptanoic acid
SMILESO=C=C(CCCCCn1cccc1)C(=O)O
InChIInChI=1S/C12H15NO3/c14-10-11(12(15)16)6-2-1-3-7-13-8-4-5-9-13/h4-5,8-9H,1-3,6-7H2,(H,15,16)
InChIKeyCDXGNPHUTUJLDV-UHFFFAOYSA-N
XLogP1.89
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(oxomethylidene)tridecanedioic acid
CID 176539376
2-(oxomethylidene)hexanoic acid
CID 54172155
(E)-7-pyrrol-1-ylhept-1-en-1-ol
CID 68555129
1-heptadecylpyrrole
CID 23344128
1-docosylpyrrole
CID 23344131
4-pyrrol-1-ylbutan-2-one;3-pyrrol-1-ylpropanoic acid
CID 158202990
4-(2-pyrrol-1-ylethylsulfamoyl)butanoic acid
CID 106390637
trichloro(11-pyrrol-1-ylundecyl)silane
CID 21024531
1-pyrrol-1-yloctadecan-2-one
CID 3310320
(2,2,2-trifluoroacetyl) 4-pyrrol-1-ylbutanoate
CID 142653340
2-[carboxymethyl(2-pyrrol-1-ylethyl)amino]acetic acid
CID 69020828
9-pyrazol-1-ylnonanoic acid;hydrate
CID 67940849

Frequently Asked Questions

What is the IUPAC name of 2-(oxomethylidene)-7-pyrrol-1-ylheptanoic acid?
The IUPAC name of 2-(oxomethylidene)-7-pyrrol-1-ylheptanoic acid (CID 22415349) is 2-(oxomethylidene)-7-pyrrol-1-ylheptanoic acid.
What is the SMILES notation for 2-(oxomethylidene)-7-pyrrol-1-ylheptanoic acid?
The canonical SMILES for 2-(oxomethylidene)-7-pyrrol-1-ylheptanoic acid is O=C=C(CCCCCn1cccc1)C(=O)O.
What is the InChIKey of 2-(oxomethylidene)-7-pyrrol-1-ylheptanoic acid?
The InChIKey is CDXGNPHUTUJLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c14-10-11(12(15)16)6-2-1-3-7-13-8-4-5-9-13/h4-5,8-9H,1-3,6-7H2,(H,15,16).
What are the key properties of 2-(oxomethylidene)-7-pyrrol-1-ylheptanoic acid?
2-(oxomethylidene)-7-pyrrol-1-ylheptanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxomethylidene)-7-pyrrol-1-ylheptanoic acid is sourced from PubChem (CID 22415349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).