5-methylbicyclo[2.2.1]hept-2-ene;2-methylprop-2-enal;1-methylpyrrole-2,5-dione;prop-1-ene

C20H29NO3 — CID 158447084

IUPAC5-methylbicyclo[2.2.1]hept-2-ene;2-methylprop-2-enal;1-methylpyrrole-2,5-dione;prop-1-ene
SMILESC=C(C)C=O.C=CC.CC1CC2C=CC1C2.CN1C(=O)C=CC1=O
InChIInChI=1S/C8H12.C5H5NO2.C4H6O.C3H6/c1-6-4-7-2-3-8(6)5-7;1-6-4(7)2-3-5(6)8;1-4(2)3-5;1-3-2/h2-3,6-8H,4-5H2,1H3;2-3H,1H3;3H,1H2,2H3;3H,1H2,2H3
InChIKeyHDNGFXLJTKJWGS-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.71
Rot. Bonds1

About 5-methylbicyclo[2.2.1]hept-2-ene;2-methylprop-2-enal;1-methylpyrrole-2,5-dione;prop-1-ene

5-methylbicyclo[2.2.1]hept-2-ene;2-methylprop-2-enal;1-methylpyrrole-2,5-dione;prop-1-ene (PubChem CID 158447084) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 5-methylbicyclo[2.2.1]hept-2-ene;2-methylprop-2-enal;1-methylpyrrole-2,5-dione;prop-1-ene.

Molecular Properties

Compound Name5-methylbicyclo[2.2.1]hept-2-ene;2-methylprop-2-enal;1-methylpyrrole-2,5-dione;prop-1-ene
PubChem CID158447084
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name5-methylbicyclo[2.2.1]hept-2-ene;2-methylprop-2-enal;1-methylpyrrole-2,5-dione;prop-1-ene
SMILESC=C(C)C=O.C=CC.CC1CC2C=CC1C2.CN1C(=O)C=CC1=O
InChIInChI=1S/C8H12.C5H5NO2.C4H6O.C3H6/c1-6-4-7-2-3-8(6)5-7;1-6-4(7)2-3-5(6)8;1-4(2)3-5;1-3-2/h2-3,6-8H,4-5H2,1H3;2-3H,1H3;3H,1H2,2H3;3H,1H2,2H3
InChIKeyHDNGFXLJTKJWGS-UHFFFAOYSA-N
XLogP3.71
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methylbicyclo[2.2.1]hept-2-ene;2-methylprop-2-enal;1-methylpyrrole-2,5-dione;prop-1-ene?
The IUPAC name of 5-methylbicyclo[2.2.1]hept-2-ene;2-methylprop-2-enal;1-methylpyrrole-2,5-dione;prop-1-ene (CID 158447084) is 5-methylbicyclo[2.2.1]hept-2-ene;2-methylprop-2-enal;1-methylpyrrole-2,5-dione;prop-1-ene.
What is the SMILES notation for 5-methylbicyclo[2.2.1]hept-2-ene;2-methylprop-2-enal;1-methylpyrrole-2,5-dione;prop-1-ene?
The canonical SMILES for 5-methylbicyclo[2.2.1]hept-2-ene;2-methylprop-2-enal;1-methylpyrrole-2,5-dione;prop-1-ene is C=C(C)C=O.C=CC.CC1CC2C=CC1C2.CN1C(=O)C=CC1=O.
What is the InChIKey of 5-methylbicyclo[2.2.1]hept-2-ene;2-methylprop-2-enal;1-methylpyrrole-2,5-dione;prop-1-ene?
The InChIKey is HDNGFXLJTKJWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12.C5H5NO2.C4H6O.C3H6/c1-6-4-7-2-3-8(6)5-7;1-6-4(7)2-3-5(6)8;1-4(2)3-5;1-3-2/h2-3,6-8H,4-5H2,1H3;2-3H,1H3;3H,1H2,2H3;3H,1H2,2H3.
What are the key properties of 5-methylbicyclo[2.2.1]hept-2-ene;2-methylprop-2-enal;1-methylpyrrole-2,5-dione;prop-1-ene?
5-methylbicyclo[2.2.1]hept-2-ene;2-methylprop-2-enal;1-methylpyrrole-2,5-dione;prop-1-ene has a molecular weight of 331.46 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylbicyclo[2.2.1]hept-2-ene;2-methylprop-2-enal;1-methylpyrrole-2,5-dione;prop-1-ene is sourced from PubChem (CID 158447084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).