5-[(3-hydroxy-4-nitrophenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one

C15H13N3O4 — CID 126806005

IUPAC5-[(3-hydroxy-4-nitrophenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one
SMILESCn1ncc2c1CCC(=Cc1ccc([N+](=O)[O-])c(O)c1)C2=O
InChIInChI=1S/C15H13N3O4/c1-17-12-5-3-10(15(20)11(12)8-16-17)6-9-2-4-13(18(21)22)14(19)7-9/h2,4,6-8,19H,3,5H2,1H3
InChIKeyVKBWWSAONVOVQU-UHFFFAOYSA-N
MW299.29 g/mol
LogP2.25
Rot. Bonds2

About 5-[(3-hydroxy-4-nitrophenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one

5-[(3-hydroxy-4-nitrophenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one (PubChem CID 126806005) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 5-[(3-hydroxy-4-nitrophenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one.

Molecular Properties

Compound Name5-[(3-hydroxy-4-nitrophenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one
PubChem CID126806005
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name5-[(3-hydroxy-4-nitrophenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one
SMILESCn1ncc2c1CCC(=Cc1ccc([N+](=O)[O-])c(O)c1)C2=O
InChIInChI=1S/C15H13N3O4/c1-17-12-5-3-10(15(20)11(12)8-16-17)6-9-2-4-13(18(21)22)14(19)7-9/h2,4,6-8,19H,3,5H2,1H3
InChIKeyVKBWWSAONVOVQU-UHFFFAOYSA-N
XLogP2.25
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxy-4-nitrophenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one?
The IUPAC name of 5-[(3-hydroxy-4-nitrophenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one (CID 126806005) is 5-[(3-hydroxy-4-nitrophenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one.
What is the SMILES notation for 5-[(3-hydroxy-4-nitrophenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one?
The canonical SMILES for 5-[(3-hydroxy-4-nitrophenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one is Cn1ncc2c1CCC(=Cc1ccc([N+](=O)[O-])c(O)c1)C2=O.
What is the InChIKey of 5-[(3-hydroxy-4-nitrophenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one?
The InChIKey is VKBWWSAONVOVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-17-12-5-3-10(15(20)11(12)8-16-17)6-9-2-4-13(18(21)22)14(19)7-9/h2,4,6-8,19H,3,5H2,1H3.
What are the key properties of 5-[(3-hydroxy-4-nitrophenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one?
5-[(3-hydroxy-4-nitrophenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one has a molecular weight of 299.29 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxy-4-nitrophenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one is sourced from PubChem (CID 126806005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).