1-(3-hydroxy-1-adamantyl)-2-(2-isocyano-2,3-dihydropyrrol-1-yl)ethane-1,2-dione

C17H20N2O3 — CID 140711072

IUPAC1-(3-hydroxy-1-adamantyl)-2-(2-isocyano-2,3-dihydropyrrol-1-yl)ethane-1,2-dione
SMILES[C-]#[N+]C1CC=CN1C(=O)C(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C17H20N2O3/c1-18-13-3-2-4-19(13)15(21)14(20)16-6-11-5-12(7-16)9-17(22,8-11)10-16/h2,4,11-13,22H,3,5-10H2
InChIKeyHENWLHRBEGQFMT-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.88
Rot. Bonds2

About 1-(3-hydroxy-1-adamantyl)-2-(2-isocyano-2,3-dihydropyrrol-1-yl)ethane-1,2-dione

1-(3-hydroxy-1-adamantyl)-2-(2-isocyano-2,3-dihydropyrrol-1-yl)ethane-1,2-dione (PubChem CID 140711072) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-(3-hydroxy-1-adamantyl)-2-(2-isocyano-2,3-dihydropyrrol-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(3-hydroxy-1-adamantyl)-2-(2-isocyano-2,3-dihydropyrrol-1-yl)ethane-1,2-dione
PubChem CID140711072
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name1-(3-hydroxy-1-adamantyl)-2-(2-isocyano-2,3-dihydropyrrol-1-yl)ethane-1,2-dione
SMILES[C-]#[N+]C1CC=CN1C(=O)C(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C17H20N2O3/c1-18-13-3-2-4-19(13)15(21)14(20)16-6-11-5-12(7-16)9-17(22,8-11)10-16/h2,4,11-13,22H,3,5-10H2
InChIKeyHENWLHRBEGQFMT-UHFFFAOYSA-N
XLogP1.88
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-1-adamantyl)-2-(2-isocyano-2,3-dihydropyrrol-1-yl)ethane-1,2-dione?
The IUPAC name of 1-(3-hydroxy-1-adamantyl)-2-(2-isocyano-2,3-dihydropyrrol-1-yl)ethane-1,2-dione (CID 140711072) is 1-(3-hydroxy-1-adamantyl)-2-(2-isocyano-2,3-dihydropyrrol-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(3-hydroxy-1-adamantyl)-2-(2-isocyano-2,3-dihydropyrrol-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-(3-hydroxy-1-adamantyl)-2-(2-isocyano-2,3-dihydropyrrol-1-yl)ethane-1,2-dione is [C-]#[N+]C1CC=CN1C(=O)C(=O)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 1-(3-hydroxy-1-adamantyl)-2-(2-isocyano-2,3-dihydropyrrol-1-yl)ethane-1,2-dione?
The InChIKey is HENWLHRBEGQFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-18-13-3-2-4-19(13)15(21)14(20)16-6-11-5-12(7-16)9-17(22,8-11)10-16/h2,4,11-13,22H,3,5-10H2.
What are the key properties of 1-(3-hydroxy-1-adamantyl)-2-(2-isocyano-2,3-dihydropyrrol-1-yl)ethane-1,2-dione?
1-(3-hydroxy-1-adamantyl)-2-(2-isocyano-2,3-dihydropyrrol-1-yl)ethane-1,2-dione has a molecular weight of 300.36 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-1-adamantyl)-2-(2-isocyano-2,3-dihydropyrrol-1-yl)ethane-1,2-dione is sourced from PubChem (CID 140711072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).