heptane;pyrrole-2,5-dione

C11H19NO2 — CID 159979894

IUPACheptane;pyrrole-2,5-dione
SMILESCCCCCCC.O=C1C=CC(=O)N1
InChIInChI=1S/C7H16.C4H3NO2/c1-3-5-7-6-4-2;6-3-1-2-4(7)5-3/h3-7H2,1-2H3;1-2H,(H,5,6,7)
InChIKeyOFPVANCHWJKJNW-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.18
Rot. Bonds4

About heptane;pyrrole-2,5-dione

heptane;pyrrole-2,5-dione (PubChem CID 159979894) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is heptane;pyrrole-2,5-dione.

Molecular Properties

Compound Nameheptane;pyrrole-2,5-dione
PubChem CID159979894
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nameheptane;pyrrole-2,5-dione
SMILESCCCCCCC.O=C1C=CC(=O)N1
InChIInChI=1S/C7H16.C4H3NO2/c1-3-5-7-6-4-2;6-3-1-2-4(7)5-3/h3-7H2,1-2H3;1-2H,(H,5,6,7)
InChIKeyOFPVANCHWJKJNW-UHFFFAOYSA-N
XLogP2.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

propyl hexanoate;pyrrole-2,5-dione
CID 174421276
hexanehydrazide;pyrrole-2,5-dione
CID 175186516
pyrrole-2,5-dione;sulfane
CID 87579772
N-ethylhydroxylamine;pyrrole-2,5-dione
CID 174604531
(2,5-dioxopyrrolidin-1-yl) undecanoate;pyrrole-2,5-dione
CID 174768072
7-pentyl-1H-1,3-diazocine-2,4-dione
CID 131861700
propane-1,3-diamine;pyrrole-2,5-dione
CID 118387813
propanoyl chloride;pyrrole-2,5-dione
CID 71339860
hydron;pyrrole-2,5-dione;chloride
CID 66670805
pyrrole-2,5-dione;sulfur monoxide
CID 67998001
2-(hexanoylamino)-3-methylbutanoic acid;pyrrole-2,5-dione
CID 174776333
3-docosylpyrrole-2,5-dione
CID 57312811

Frequently Asked Questions

What is the IUPAC name of heptane;pyrrole-2,5-dione?
The IUPAC name of heptane;pyrrole-2,5-dione (CID 159979894) is heptane;pyrrole-2,5-dione.
What is the SMILES notation for heptane;pyrrole-2,5-dione?
The canonical SMILES for heptane;pyrrole-2,5-dione is CCCCCCC.O=C1C=CC(=O)N1.
What is the InChIKey of heptane;pyrrole-2,5-dione?
The InChIKey is OFPVANCHWJKJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16.C4H3NO2/c1-3-5-7-6-4-2;6-3-1-2-4(7)5-3/h3-7H2,1-2H3;1-2H,(H,5,6,7).
What are the key properties of heptane;pyrrole-2,5-dione?
heptane;pyrrole-2,5-dione has a molecular weight of 197.28 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;pyrrole-2,5-dione is sourced from PubChem (CID 159979894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).