1-(2-oxopyrrol-3-yl)heptane-2,4-dione

C11H13NO3 — CID 167557917

IUPAC1-(2-oxopyrrol-3-yl)heptane-2,4-dione
SMILESCCCC(=O)CC(=O)CC1=CC=NC1=O
InChIInChI=1S/C11H13NO3/c1-2-3-9(13)7-10(14)6-8-4-5-12-11(8)15/h4-5H,2-3,6-7H2,1H3
InChIKeyDGJBHWUCWPADIV-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.24
Rot. Bonds6

About 1-(2-oxopyrrol-3-yl)heptane-2,4-dione

1-(2-oxopyrrol-3-yl)heptane-2,4-dione (PubChem CID 167557917) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 1-(2-oxopyrrol-3-yl)heptane-2,4-dione.

Molecular Properties

Compound Name1-(2-oxopyrrol-3-yl)heptane-2,4-dione
PubChem CID167557917
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name1-(2-oxopyrrol-3-yl)heptane-2,4-dione
SMILESCCCC(=O)CC(=O)CC1=CC=NC1=O
InChIInChI=1S/C11H13NO3/c1-2-3-9(13)7-10(14)6-8-4-5-12-11(8)15/h4-5H,2-3,6-7H2,1H3
InChIKeyDGJBHWUCWPADIV-UHFFFAOYSA-N
XLogP1.24
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(3-Oxocyclohexen-1-yl)azepin-2-one
CID 57257315
4-Pentylpyridine-2,3-dione
CID 77379890
3-Octylpyrrol-2-one
CID 140967878
3-Butylpyrrol-2-one
CID 140993562
3-Pentylpyrrol-2-one
CID 141007598
3-Hexadecylpyrrol-2-one
CID 150024905
3-Dodecanoylazepin-2-one
CID 153528148
3-(2-Oxopentyl)pyrrol-2-one
CID 167567557
3-(2-Oxoheptyl)pyrrol-2-one
CID 167595100
1-(2-Oxopyrrol-3-yl)tridecane-2,4-dione
CID 167600069
3-(2-Oxononyl)pyrrol-2-one
CID 167616208
3-(2-Oxotridecyl)pyrrol-2-one
CID 167658414

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxopyrrol-3-yl)heptane-2,4-dione?
The IUPAC name of 1-(2-oxopyrrol-3-yl)heptane-2,4-dione (CID 167557917) is 1-(2-oxopyrrol-3-yl)heptane-2,4-dione.
What is the SMILES notation for 1-(2-oxopyrrol-3-yl)heptane-2,4-dione?
The canonical SMILES for 1-(2-oxopyrrol-3-yl)heptane-2,4-dione is CCCC(=O)CC(=O)CC1=CC=NC1=O.
What is the InChIKey of 1-(2-oxopyrrol-3-yl)heptane-2,4-dione?
The InChIKey is DGJBHWUCWPADIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-2-3-9(13)7-10(14)6-8-4-5-12-11(8)15/h4-5H,2-3,6-7H2,1H3.
What are the key properties of 1-(2-oxopyrrol-3-yl)heptane-2,4-dione?
1-(2-oxopyrrol-3-yl)heptane-2,4-dione has a molecular weight of 207.23 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxopyrrol-3-yl)heptane-2,4-dione is sourced from PubChem (CID 167557917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).