7-(3-amino-2,5-dihydroxypyrrol-1-yl)heptan-2-one

C11H18N2O3 — CID 123543604

IUPAC7-(3-amino-2,5-dihydroxypyrrol-1-yl)heptan-2-one
SMILESCC(=O)CCCCCn1c(O)cc(N)c1O
InChIInChI=1S/C11H18N2O3/c1-8(14)5-3-2-4-6-13-10(15)7-9(12)11(13)16/h7,15-16H,2-6,12H2,1H3
InChIKeyIKPZZJFIDXQBFQ-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.63
Rot. Bonds6

About 7-(3-amino-2,5-dihydroxypyrrol-1-yl)heptan-2-one

7-(3-amino-2,5-dihydroxypyrrol-1-yl)heptan-2-one (PubChem CID 123543604) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 7-(3-amino-2,5-dihydroxypyrrol-1-yl)heptan-2-one.

Molecular Properties

Compound Name7-(3-amino-2,5-dihydroxypyrrol-1-yl)heptan-2-one
PubChem CID123543604
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name7-(3-amino-2,5-dihydroxypyrrol-1-yl)heptan-2-one
SMILESCC(=O)CCCCCn1c(O)cc(N)c1O
InChIInChI=1S/C11H18N2O3/c1-8(14)5-3-2-4-6-13-10(15)7-9(12)11(13)16/h7,15-16H,2-6,12H2,1H3
InChIKeyIKPZZJFIDXQBFQ-UHFFFAOYSA-N
XLogP1.63
TPSA88.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3-amino-2,5-dihydroxypyrrol-1-yl)heptan-2-one?
The IUPAC name of 7-(3-amino-2,5-dihydroxypyrrol-1-yl)heptan-2-one (CID 123543604) is 7-(3-amino-2,5-dihydroxypyrrol-1-yl)heptan-2-one.
What is the SMILES notation for 7-(3-amino-2,5-dihydroxypyrrol-1-yl)heptan-2-one?
The canonical SMILES for 7-(3-amino-2,5-dihydroxypyrrol-1-yl)heptan-2-one is CC(=O)CCCCCn1c(O)cc(N)c1O.
What is the InChIKey of 7-(3-amino-2,5-dihydroxypyrrol-1-yl)heptan-2-one?
The InChIKey is IKPZZJFIDXQBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-8(14)5-3-2-4-6-13-10(15)7-9(12)11(13)16/h7,15-16H,2-6,12H2,1H3.
What are the key properties of 7-(3-amino-2,5-dihydroxypyrrol-1-yl)heptan-2-one?
7-(3-amino-2,5-dihydroxypyrrol-1-yl)heptan-2-one has a molecular weight of 226.28 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-amino-2,5-dihydroxypyrrol-1-yl)heptan-2-one is sourced from PubChem (CID 123543604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).