2-hydroxy-1-(5-isocyanatopentyl)-2H-pyrrol-5-one

C10H14N2O3 — CID 139293205

IUPAC2-hydroxy-1-(5-isocyanatopentyl)-2H-pyrrol-5-one
SMILESO=C=NCCCCCN1C(=O)C=CC1O
InChIInChI=1S/C10H14N2O3/c13-8-11-6-2-1-3-7-12-9(14)4-5-10(12)15/h4-5,9,14H,1-3,6-7H2
InChIKeyGCKGQWXNSANIKL-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.21
Rot. Bonds6

About 2-hydroxy-1-(5-isocyanatopentyl)-2H-pyrrol-5-one

2-hydroxy-1-(5-isocyanatopentyl)-2H-pyrrol-5-one (PubChem CID 139293205) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 2-hydroxy-1-(5-isocyanatopentyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-hydroxy-1-(5-isocyanatopentyl)-2H-pyrrol-5-one
PubChem CID139293205
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name2-hydroxy-1-(5-isocyanatopentyl)-2H-pyrrol-5-one
SMILESO=C=NCCCCCN1C(=O)C=CC1O
InChIInChI=1S/C10H14N2O3/c13-8-11-6-2-1-3-7-12-9(14)4-5-10(12)15/h4-5,9,14H,1-3,6-7H2
InChIKeyGCKGQWXNSANIKL-UHFFFAOYSA-N
XLogP0.21
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.21
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-(5-isocyanatopentyl)-2H-pyrrol-5-one?
The IUPAC name of 2-hydroxy-1-(5-isocyanatopentyl)-2H-pyrrol-5-one (CID 139293205) is 2-hydroxy-1-(5-isocyanatopentyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-hydroxy-1-(5-isocyanatopentyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-hydroxy-1-(5-isocyanatopentyl)-2H-pyrrol-5-one is O=C=NCCCCCN1C(=O)C=CC1O.
What is the InChIKey of 2-hydroxy-1-(5-isocyanatopentyl)-2H-pyrrol-5-one?
The InChIKey is GCKGQWXNSANIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c13-8-11-6-2-1-3-7-12-9(14)4-5-10(12)15/h4-5,9,14H,1-3,6-7H2.
What are the key properties of 2-hydroxy-1-(5-isocyanatopentyl)-2H-pyrrol-5-one?
2-hydroxy-1-(5-isocyanatopentyl)-2H-pyrrol-5-one has a molecular weight of 210.23 g/mol, XLogP of 0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-(5-isocyanatopentyl)-2H-pyrrol-5-one is sourced from PubChem (CID 139293205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).