1-(5-isocyanatopentyl)-3,4-dimethylpyrrole-2,5-dione

C12H16N2O3 — CID 19591313

IUPAC1-(5-isocyanatopentyl)-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(CCCCCN=C=O)C1=O
InChIInChI=1S/C12H16N2O3/c1-9-10(2)12(17)14(11(9)16)7-5-3-4-6-13-8-15/h3-7H2,1-2H3
InChIKeyRBMCWTKMZXTZLA-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.20
Rot. Bonds6

About 1-(5-isocyanatopentyl)-3,4-dimethylpyrrole-2,5-dione

1-(5-isocyanatopentyl)-3,4-dimethylpyrrole-2,5-dione (PubChem CID 19591313) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(5-isocyanatopentyl)-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(5-isocyanatopentyl)-3,4-dimethylpyrrole-2,5-dione
PubChem CID19591313
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name1-(5-isocyanatopentyl)-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(CCCCCN=C=O)C1=O
InChIInChI=1S/C12H16N2O3/c1-9-10(2)12(17)14(11(9)16)7-5-3-4-6-13-8-15/h3-7H2,1-2H3
InChIKeyRBMCWTKMZXTZLA-UHFFFAOYSA-N
XLogP1.20
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-isocyanatopentyl)-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-(5-isocyanatopentyl)-3,4-dimethylpyrrole-2,5-dione (CID 19591313) is 1-(5-isocyanatopentyl)-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-(5-isocyanatopentyl)-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-(5-isocyanatopentyl)-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(CCCCCN=C=O)C1=O.
What is the InChIKey of 1-(5-isocyanatopentyl)-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is RBMCWTKMZXTZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-9-10(2)12(17)14(11(9)16)7-5-3-4-6-13-8-15/h3-7H2,1-2H3.
What are the key properties of 1-(5-isocyanatopentyl)-3,4-dimethylpyrrole-2,5-dione?
1-(5-isocyanatopentyl)-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 236.27 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-isocyanatopentyl)-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 19591313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).