4-(7-nitro-2H-indazol-3-yl)but-3-enoic acid

C11H9N3O4 — CID 170484352

IUPAC4-(7-nitro-2H-indazol-3-yl)but-3-enoic acid
SMILESO=C(O)CC=Cc1[nH]nc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C11H9N3O4/c15-10(16)6-2-4-8-7-3-1-5-9(14(17)18)11(7)13-12-8/h1-5H,6H2,(H,12,13)(H,15,16)
InChIKeyIBIKJZSPZQABEM-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.96
Rot. Bonds4

About 4-(7-nitro-2H-indazol-3-yl)but-3-enoic acid

4-(7-nitro-2H-indazol-3-yl)but-3-enoic acid (PubChem CID 170484352) has the molecular formula C11H9N3O4 and a molecular weight of 247.21 g/mol. Its IUPAC name is 4-(7-nitro-2H-indazol-3-yl)but-3-enoic acid.

Molecular Properties

Compound Name4-(7-nitro-2H-indazol-3-yl)but-3-enoic acid
PubChem CID170484352
Molecular FormulaC11H9N3O4
Molecular Weight247.21 g/mol
Exact Mass247.06
IUPAC Name4-(7-nitro-2H-indazol-3-yl)but-3-enoic acid
SMILESO=C(O)CC=Cc1[nH]nc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C11H9N3O4/c15-10(16)6-2-4-8-7-3-1-5-9(14(17)18)11(7)13-12-8/h1-5H,6H2,(H,12,13)(H,15,16)
InChIKeyIBIKJZSPZQABEM-UHFFFAOYSA-N
XLogP1.96
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(7-nitro-2H-indazol-3-yl)but-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(7-nitro-2H-indazol-3-yl)but-3-enamide
CID 170798723
3-(7-nitro-2H-indazol-3-yl)prop-2-en-1-ol
CID 169454030
N-[3-(7-nitro-2H-indazol-3-yl)prop-2-enyl]acetamide
CID 169466269
4-(2-hydroxy-3-nitrophenyl)but-3-enoic acid
CID 170484016
9H-fluoren-9-ylmethyl N-[3-(7-nitro-2H-indazol-3-yl)prop-2-enyl]carbamate
CID 169470373
4-(3-nitro-2-pyridinyl)but-3-enoic acid
CID 170483530
4-(2H-pyrazolo[3,4-b]pyridin-3-yl)but-3-enoic acid
CID 170483714
ethane;3-methyl-7-nitro-2H-indazole
CID 143766965
1-(7-nitro-2H-indazol-3-yl)propane-1,2,3-triol
CID 170818682
naphthalen-1-yl-(2-nitrophenyl)methanone
CID 22366378
4-(6-methyl-5-nitro-3-pyridinyl)but-3-enoic acid
CID 170483903
2-(2-methyl-8-nitroquinolin-3-yl)acetic acid
CID 164563339

Frequently Asked Questions

What is the IUPAC name of 4-(7-nitro-2H-indazol-3-yl)but-3-enoic acid?
The IUPAC name of 4-(7-nitro-2H-indazol-3-yl)but-3-enoic acid (CID 170484352) is 4-(7-nitro-2H-indazol-3-yl)but-3-enoic acid.
What is the SMILES notation for 4-(7-nitro-2H-indazol-3-yl)but-3-enoic acid?
The canonical SMILES for 4-(7-nitro-2H-indazol-3-yl)but-3-enoic acid is O=C(O)CC=Cc1[nH]nc2c([N+](=O)[O-])cccc12.
What is the InChIKey of 4-(7-nitro-2H-indazol-3-yl)but-3-enoic acid?
The InChIKey is IBIKJZSPZQABEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4/c15-10(16)6-2-4-8-7-3-1-5-9(14(17)18)11(7)13-12-8/h1-5H,6H2,(H,12,13)(H,15,16).
What are the key properties of 4-(7-nitro-2H-indazol-3-yl)but-3-enoic acid?
4-(7-nitro-2H-indazol-3-yl)but-3-enoic acid has a molecular weight of 247.21 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-nitro-2H-indazol-3-yl)but-3-enoic acid is sourced from PubChem (CID 170484352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).