1-[3-(2-methylphenoxy)propyl]pyrrole-2,5-dione

C14H15NO3 — CID 94688559

IUPAC1-[3-(2-methylphenoxy)propyl]pyrrole-2,5-dione
SMILESCc1ccccc1OCCCN1C(=O)C=CC1=O
InChIInChI=1S/C14H15NO3/c1-11-5-2-3-6-12(11)18-10-4-9-15-13(16)7-8-14(15)17/h2-3,5-8H,4,9-10H2,1H3
InChIKeyNZYYNPDYVVCBBM-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.69
Rot. Bonds5

About 1-[3-(2-methylphenoxy)propyl]pyrrole-2,5-dione

1-[3-(2-methylphenoxy)propyl]pyrrole-2,5-dione (PubChem CID 94688559) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-[3-(2-methylphenoxy)propyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-(2-methylphenoxy)propyl]pyrrole-2,5-dione
PubChem CID94688559
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name1-[3-(2-methylphenoxy)propyl]pyrrole-2,5-dione
SMILESCc1ccccc1OCCCN1C(=O)C=CC1=O
InChIInChI=1S/C14H15NO3/c1-11-5-2-3-6-12(11)18-10-4-9-15-13(16)7-8-14(15)17/h2-3,5-8H,4,9-10H2,1H3
InChIKeyNZYYNPDYVVCBBM-UHFFFAOYSA-N
XLogP1.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-[3-(2-bromophenoxy)propyl]pyrrole-2,5-dione
CID 94719132
1-[2-(2-methylphenoxy)ethyl]pyrrolidine-2,5-dione
CID 82116147
1-[2-(2-ethylphenoxy)ethyl]pyrrole-2,5-dione
CID 94266003
3-[3-(2-methylphenoxy)propyl]-1,3-benzothiazol-2-one
CID 3157897
1-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propoxy]propoxy]propyl]pyrrole-2,5-dione
CID 18417215
3-methyl-5-[3-(2-methylphenoxy)propyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243519
1-methyl-2-pentadecoxybenzene
CID 154641785
ethane;1-methyl-2-pentoxybenzene
CID 143283195
4-(2-methylphenoxy)butane-1-thiol
CID 2063623
1-[4-(2,3-dimethylphenoxy)butyl]indole-2,3-dione
CID 18802266
11-(2-methylphenoxy)undecan-1-ol
CID 123672662
1-[3-[(3-(18F)fluoro-4-pyridinyl)oxy]propyl]pyrrole-2,5-dione
CID 176880449

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylphenoxy)propyl]pyrrole-2,5-dione?
The IUPAC name of 1-[3-(2-methylphenoxy)propyl]pyrrole-2,5-dione (CID 94688559) is 1-[3-(2-methylphenoxy)propyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[3-(2-methylphenoxy)propyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[3-(2-methylphenoxy)propyl]pyrrole-2,5-dione is Cc1ccccc1OCCCN1C(=O)C=CC1=O.
What is the InChIKey of 1-[3-(2-methylphenoxy)propyl]pyrrole-2,5-dione?
The InChIKey is NZYYNPDYVVCBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-11-5-2-3-6-12(11)18-10-4-9-15-13(16)7-8-14(15)17/h2-3,5-8H,4,9-10H2,1H3.
What are the key properties of 1-[3-(2-methylphenoxy)propyl]pyrrole-2,5-dione?
1-[3-(2-methylphenoxy)propyl]pyrrole-2,5-dione has a molecular weight of 245.28 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylphenoxy)propyl]pyrrole-2,5-dione is sourced from PubChem (CID 94688559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).