2-hydrazinyl-5-[(3-oxo-1H-indazol-2-yl)methyl]benzoic acid

C15H14N4O3 — CID 154939452

IUPAC2-hydrazinyl-5-[(3-oxo-1H-indazol-2-yl)methyl]benzoic acid
SMILESNNc1ccc(Cn2[nH]c3ccccc3c2=O)cc1C(=O)O
InChIInChI=1S/C15H14N4O3/c16-17-12-6-5-9(7-11(12)15(21)22)8-19-14(20)10-3-1-2-4-13(10)18-19/h1-7,17-18H,8,16H2,(H,21,22)
InChIKeyIETKJXLUSXRXFW-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.36
Rot. Bonds4

About 2-hydrazinyl-5-[(3-oxo-1H-indazol-2-yl)methyl]benzoic acid

2-hydrazinyl-5-[(3-oxo-1H-indazol-2-yl)methyl]benzoic acid (PubChem CID 154939452) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-hydrazinyl-5-[(3-oxo-1H-indazol-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-hydrazinyl-5-[(3-oxo-1H-indazol-2-yl)methyl]benzoic acid
PubChem CID154939452
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC Name2-hydrazinyl-5-[(3-oxo-1H-indazol-2-yl)methyl]benzoic acid
SMILESNNc1ccc(Cn2[nH]c3ccccc3c2=O)cc1C(=O)O
InChIInChI=1S/C15H14N4O3/c16-17-12-6-5-9(7-11(12)15(21)22)8-19-14(20)10-3-1-2-4-13(10)18-19/h1-7,17-18H,8,16H2,(H,21,22)
InChIKeyIETKJXLUSXRXFW-UHFFFAOYSA-N
XLogP1.36
TPSA113.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 2-hydrazinyl-5-[(3-oxo-1H-indazol-2-yl)methyl]benzoic acid?
The IUPAC name of 2-hydrazinyl-5-[(3-oxo-1H-indazol-2-yl)methyl]benzoic acid (CID 154939452) is 2-hydrazinyl-5-[(3-oxo-1H-indazol-2-yl)methyl]benzoic acid.
What is the SMILES notation for 2-hydrazinyl-5-[(3-oxo-1H-indazol-2-yl)methyl]benzoic acid?
The canonical SMILES for 2-hydrazinyl-5-[(3-oxo-1H-indazol-2-yl)methyl]benzoic acid is NNc1ccc(Cn2[nH]c3ccccc3c2=O)cc1C(=O)O.
What is the InChIKey of 2-hydrazinyl-5-[(3-oxo-1H-indazol-2-yl)methyl]benzoic acid?
The InChIKey is IETKJXLUSXRXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3/c16-17-12-6-5-9(7-11(12)15(21)22)8-19-14(20)10-3-1-2-4-13(10)18-19/h1-7,17-18H,8,16H2,(H,21,22).
What are the key properties of 2-hydrazinyl-5-[(3-oxo-1H-indazol-2-yl)methyl]benzoic acid?
2-hydrazinyl-5-[(3-oxo-1H-indazol-2-yl)methyl]benzoic acid has a molecular weight of 298.30 g/mol, XLogP of 1.36, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydrazinyl-5-[(3-oxo-1H-indazol-2-yl)methyl]benzoic acid is sourced from PubChem (CID 154939452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).