7-(2,5-dihydroxypyrrol-1-yl)heptan-2-one

C11H17NO3 — CID 91494577

IUPAC7-(2,5-dihydroxypyrrol-1-yl)heptan-2-one
SMILESCC(=O)CCCCCn1c(O)ccc1O
InChIInChI=1S/C11H17NO3/c1-9(13)5-3-2-4-8-12-10(14)6-7-11(12)15/h6-7,14-15H,2-5,8H2,1H3
InChIKeyNUCBCASCYRCKTH-UHFFFAOYSA-N
MW211.26 g/mol
LogP2.05
Rot. Bonds6

About 7-(2,5-dihydroxypyrrol-1-yl)heptan-2-one

7-(2,5-dihydroxypyrrol-1-yl)heptan-2-one (PubChem CID 91494577) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 7-(2,5-dihydroxypyrrol-1-yl)heptan-2-one.

Molecular Properties

Compound Name7-(2,5-dihydroxypyrrol-1-yl)heptan-2-one
PubChem CID91494577
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name7-(2,5-dihydroxypyrrol-1-yl)heptan-2-one
SMILESCC(=O)CCCCCn1c(O)ccc1O
InChIInChI=1S/C11H17NO3/c1-9(13)5-3-2-4-8-12-10(14)6-7-11(12)15/h6-7,14-15H,2-5,8H2,1H3
InChIKeyNUCBCASCYRCKTH-UHFFFAOYSA-N
XLogP2.05
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[10-(2,5-dihydroxypyrrol-1-yl)decyl]pyrrole-2,5-diol
CID 54293191
5-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 54349223
1-hexylpyrrole-2,5-diol
CID 54126791
7-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)heptan-2-one
CID 123432510
pentadecane-2,14-dione
CID 10966641
docosane-2,21-dione
CID 537416
1-(5-oxohexyl)-3-propylbenzimidazol-2-one
CID 62024547
1-(4-bromobutyl)pyrrole-2,5-diol
CID 54510028
1,8-bis(2,5-dihydroxypyrrol-1-yl)octane-2,7-dione
CID 91373414
1-undec-10-enylpyrrole-2,5-diol
CID 54078128
ethane;1-(6-oxoheptyl)pyrrole-2,5-dione
CID 145323318
1-(2,5-dihydroxypyrrol-1-yl)tetradecan-1-one
CID 123388577

Frequently Asked Questions

What is the IUPAC name of 7-(2,5-dihydroxypyrrol-1-yl)heptan-2-one?
The IUPAC name of 7-(2,5-dihydroxypyrrol-1-yl)heptan-2-one (CID 91494577) is 7-(2,5-dihydroxypyrrol-1-yl)heptan-2-one.
What is the SMILES notation for 7-(2,5-dihydroxypyrrol-1-yl)heptan-2-one?
The canonical SMILES for 7-(2,5-dihydroxypyrrol-1-yl)heptan-2-one is CC(=O)CCCCCn1c(O)ccc1O.
What is the InChIKey of 7-(2,5-dihydroxypyrrol-1-yl)heptan-2-one?
The InChIKey is NUCBCASCYRCKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-9(13)5-3-2-4-8-12-10(14)6-7-11(12)15/h6-7,14-15H,2-5,8H2,1H3.
What are the key properties of 7-(2,5-dihydroxypyrrol-1-yl)heptan-2-one?
7-(2,5-dihydroxypyrrol-1-yl)heptan-2-one has a molecular weight of 211.26 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-dihydroxypyrrol-1-yl)heptan-2-one is sourced from PubChem (CID 91494577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).