(5Z)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one

C12H11N3O3 — CID 10037501

IUPAC(5Z)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one
SMILESCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1N
InChIInChI=1S/C12H11N3O3/c1-15-11(16)8(14-12(15)13)4-7-2-3-9-10(5-7)18-6-17-9/h2-5H,6H2,1H3,(H2,13,14)/b8-4-
InChIKeyPKEDBIGNILOTHW-YWEYNIOJSA-N
MW245.24 g/mol
LogP0.54
Rot. Bonds1

About (5Z)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one

(5Z)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one (PubChem CID 10037501) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is (5Z)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one
PubChem CID10037501
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name(5Z)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one
SMILESCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1N
InChIInChI=1S/C12H11N3O3/c1-15-11(16)8(14-12(15)13)4-7-2-3-9-10(5-7)18-6-17-9/h2-5H,6H2,1H3,(H2,13,14)/b8-4-
InChIKeyPKEDBIGNILOTHW-YWEYNIOJSA-N
XLogP0.54
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one?
The IUPAC name of (5Z)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one (CID 10037501) is (5Z)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one.
What is the SMILES notation for (5Z)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one?
The canonical SMILES for (5Z)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one is CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1N.
What is the InChIKey of (5Z)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one?
The InChIKey is PKEDBIGNILOTHW-YWEYNIOJSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-15-11(16)8(14-12(15)13)4-7-2-3-9-10(5-7)18-6-17-9/h2-5H,6H2,1H3,(H2,13,14)/b8-4-.
What are the key properties of (5Z)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one?
(5Z)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one has a molecular weight of 245.24 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one is sourced from PubChem (CID 10037501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).