1-[9-(2-bicyclo[2.2.1]hept-5-enyl)nonyl]-3-methylpyrrole-2,5-dione

C21H31NO2 — CID 90074348

IUPAC1-[9-(2-bicyclo[2.2.1]hept-5-enyl)nonyl]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(CCCCCCCCCC2CC3C=CC2C3)C1=O
InChIInChI=1S/C21H31NO2/c1-16-13-20(23)22(21(16)24)12-8-6-4-2-3-5-7-9-18-14-17-10-11-19(18)15-17/h10-11,13,17-19H,2-9,12,14-15H2,1H3
InChIKeyDRSNFQKIUNTXPD-UHFFFAOYSA-N
MW329.48 g/mol
LogP4.63
Rot. Bonds10

About 1-[9-(2-bicyclo[2.2.1]hept-5-enyl)nonyl]-3-methylpyrrole-2,5-dione

1-[9-(2-bicyclo[2.2.1]hept-5-enyl)nonyl]-3-methylpyrrole-2,5-dione (PubChem CID 90074348) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 1-[9-(2-bicyclo[2.2.1]hept-5-enyl)nonyl]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[9-(2-bicyclo[2.2.1]hept-5-enyl)nonyl]-3-methylpyrrole-2,5-dione
PubChem CID90074348
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name1-[9-(2-bicyclo[2.2.1]hept-5-enyl)nonyl]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(CCCCCCCCCC2CC3C=CC2C3)C1=O
InChIInChI=1S/C21H31NO2/c1-16-13-20(23)22(21(16)24)12-8-6-4-2-3-5-7-9-18-14-17-10-11-19(18)15-17/h10-11,13,17-19H,2-9,12,14-15H2,1H3
InChIKeyDRSNFQKIUNTXPD-UHFFFAOYSA-N
XLogP4.63
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[9-(2-bicyclo[2.2.1]hept-5-enyl)nonyl]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[9-(2-bicyclo[2.2.1]hept-5-enyl)nonyl]-3-methylpyrrole-2,5-dione (CID 90074348) is 1-[9-(2-bicyclo[2.2.1]hept-5-enyl)nonyl]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[9-(2-bicyclo[2.2.1]hept-5-enyl)nonyl]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[9-(2-bicyclo[2.2.1]hept-5-enyl)nonyl]-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(CCCCCCCCCC2CC3C=CC2C3)C1=O.
What is the InChIKey of 1-[9-(2-bicyclo[2.2.1]hept-5-enyl)nonyl]-3-methylpyrrole-2,5-dione?
The InChIKey is DRSNFQKIUNTXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2/c1-16-13-20(23)22(21(16)24)12-8-6-4-2-3-5-7-9-18-14-17-10-11-19(18)15-17/h10-11,13,17-19H,2-9,12,14-15H2,1H3.
What are the key properties of 1-[9-(2-bicyclo[2.2.1]hept-5-enyl)nonyl]-3-methylpyrrole-2,5-dione?
1-[9-(2-bicyclo[2.2.1]hept-5-enyl)nonyl]-3-methylpyrrole-2,5-dione has a molecular weight of 329.48 g/mol, XLogP of 4.63, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(2-bicyclo[2.2.1]hept-5-enyl)nonyl]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 90074348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).