3a,8b-dihydroxy-1-prop-2-enyl-3H-indeno[1,2-d]imidazole-2,4-dione

C13H12N2O4 — CID 3131057

IUPAC3a,8b-dihydroxy-1-prop-2-enyl-3H-indeno[1,2-d]imidazole-2,4-dione
SMILESC=CCN1C(=O)NC2(O)C(=O)c3ccccc3C12O
InChIInChI=1S/C13H12N2O4/c1-2-7-15-11(17)14-12(18)10(16)8-5-3-4-6-9(8)13(12,15)19/h2-6,18-19H,1,7H2,(H,14,17)
InChIKeyNQIRCSRKAXWQMR-UHFFFAOYSA-N
MW260.25 g/mol
LogP-0.07
Rot. Bonds2

About 3a,8b-dihydroxy-1-prop-2-enyl-3H-indeno[1,2-d]imidazole-2,4-dione

3a,8b-dihydroxy-1-prop-2-enyl-3H-indeno[1,2-d]imidazole-2,4-dione (PubChem CID 3131057) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3a,8b-dihydroxy-1-prop-2-enyl-3H-indeno[1,2-d]imidazole-2,4-dione.

Molecular Properties

Compound Name3a,8b-dihydroxy-1-prop-2-enyl-3H-indeno[1,2-d]imidazole-2,4-dione
PubChem CID3131057
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name3a,8b-dihydroxy-1-prop-2-enyl-3H-indeno[1,2-d]imidazole-2,4-dione
SMILESC=CCN1C(=O)NC2(O)C(=O)c3ccccc3C12O
InChIInChI=1S/C13H12N2O4/c1-2-7-15-11(17)14-12(18)10(16)8-5-3-4-6-9(8)13(12,15)19/h2-6,18-19H,1,7H2,(H,14,17)
InChIKeyNQIRCSRKAXWQMR-UHFFFAOYSA-N
XLogP-0.07
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3a,8b-dihydroxy-1-prop-2-enyl-3H-indeno[1,2-d]imidazole-2,4-dione?
The IUPAC name of 3a,8b-dihydroxy-1-prop-2-enyl-3H-indeno[1,2-d]imidazole-2,4-dione (CID 3131057) is 3a,8b-dihydroxy-1-prop-2-enyl-3H-indeno[1,2-d]imidazole-2,4-dione.
What is the SMILES notation for 3a,8b-dihydroxy-1-prop-2-enyl-3H-indeno[1,2-d]imidazole-2,4-dione?
The canonical SMILES for 3a,8b-dihydroxy-1-prop-2-enyl-3H-indeno[1,2-d]imidazole-2,4-dione is C=CCN1C(=O)NC2(O)C(=O)c3ccccc3C12O.
What is the InChIKey of 3a,8b-dihydroxy-1-prop-2-enyl-3H-indeno[1,2-d]imidazole-2,4-dione?
The InChIKey is NQIRCSRKAXWQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-2-7-15-11(17)14-12(18)10(16)8-5-3-4-6-9(8)13(12,15)19/h2-6,18-19H,1,7H2,(H,14,17).
What are the key properties of 3a,8b-dihydroxy-1-prop-2-enyl-3H-indeno[1,2-d]imidazole-2,4-dione?
3a,8b-dihydroxy-1-prop-2-enyl-3H-indeno[1,2-d]imidazole-2,4-dione has a molecular weight of 260.25 g/mol, XLogP of -0.07, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,8b-dihydroxy-1-prop-2-enyl-3H-indeno[1,2-d]imidazole-2,4-dione is sourced from PubChem (CID 3131057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).