(5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one

C9H10N2O2 — CID 13303059

IUPAC(5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one
SMILESCn1ncc2c1CC/C(=C\O)C2=O
InChIInChI=1S/C9H10N2O2/c1-11-8-3-2-6(5-12)9(13)7(8)4-10-11/h4-5,12H,2-3H2,1H3/b6-5+
InChIKeyLMBRQOLJOSJKNC-AATRIKPKSA-N
MW178.19 g/mol
LogP0.99
Rot. Bonds

About (5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one

(5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one (PubChem CID 13303059) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is (5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one.

Molecular Properties

Compound Name(5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one
PubChem CID13303059
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name(5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one
SMILESCn1ncc2c1CC/C(=C\O)C2=O
InChIInChI=1S/C9H10N2O2/c1-11-8-3-2-6(5-12)9(13)7(8)4-10-11/h4-5,12H,2-3H2,1H3/b6-5+
InChIKeyLMBRQOLJOSJKNC-AATRIKPKSA-N
XLogP0.99
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one?
The IUPAC name of (5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one (CID 13303059) is (5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one.
What is the SMILES notation for (5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one?
The canonical SMILES for (5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one is Cn1ncc2c1CC/C(=C\O)C2=O.
What is the InChIKey of (5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one?
The InChIKey is LMBRQOLJOSJKNC-AATRIKPKSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-11-8-3-2-6(5-12)9(13)7(8)4-10-11/h4-5,12H,2-3H2,1H3/b6-5+.
What are the key properties of (5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one?
(5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one has a molecular weight of 178.19 g/mol, XLogP of 0.99, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one is sourced from PubChem (CID 13303059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).