1-(3-chloro-5-nitroindazol-1-yl)ethanone

C9H6ClN3O3 — CID 2777625

IUPAC1-(3-chloro-5-nitroindazol-1-yl)ethanone
SMILESCC(=O)n1nc(Cl)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C9H6ClN3O3/c1-5(14)12-8-3-2-6(13(15)16)4-7(8)9(10)11-12/h2-4H,1H3
InChIKeyDEEUMCDEYWSONU-UHFFFAOYSA-N
MW239.62 g/mol
LogP2.26
Rot. Bonds1

About 1-(3-chloro-5-nitroindazol-1-yl)ethanone

1-(3-chloro-5-nitroindazol-1-yl)ethanone (PubChem CID 2777625) has the molecular formula C9H6ClN3O3 and a molecular weight of 239.62 g/mol. Its IUPAC name is 1-(3-chloro-5-nitroindazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-5-nitroindazol-1-yl)ethanone
PubChem CID2777625
Molecular FormulaC9H6ClN3O3
Molecular Weight239.62 g/mol
Exact Mass239.01
IUPAC Name1-(3-chloro-5-nitroindazol-1-yl)ethanone
SMILESCC(=O)n1nc(Cl)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C9H6ClN3O3/c1-5(14)12-8-3-2-6(13(15)16)4-7(8)9(10)11-12/h2-4H,1H3
InChIKeyDEEUMCDEYWSONU-UHFFFAOYSA-N
XLogP2.26
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.62
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-5-nitroindazol-1-yl)ethanone 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

1-acetyl-3-chloroindazole-5-carbaldehyde
CID 90697455
(3-chloro-6-nitroindazol-1-yl) acetate
CID 171137820
tert-butyl 3-chloro-6-nitroindazole-1-carboxylate
CID 18373242
3-iodo-5-nitroindazole-1-carboxylic acid
CID 68674037
methyl 1-benzoyl-5-nitroindazole-3-carboxylate
CID 71818688
3-(5-chlorothiophen-2-yl)-5-nitro-1-propan-2-ylindazole
CID 155672857
1-(5-chloro-3-nitropyrazolo[3,4-c]pyridin-1-yl)ethanone
CID 138108793
3-acetyl-1-methyl-5-nitrobenzimidazol-2-one
CID 802576
1,4-dichloro-6-nitrophthalazine
CID 10800302
2-(3,6-dinitrocarbazol-9-yl)propanoic acid
CID 54237838
9-methoxy-3,6-dinitrocarbazole
CID 155908521
(2-chloro-4-nitrophenyl) acetate
CID 14345185

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-nitroindazol-1-yl)ethanone?
The IUPAC name of 1-(3-chloro-5-nitroindazol-1-yl)ethanone (CID 2777625) is 1-(3-chloro-5-nitroindazol-1-yl)ethanone.
What is the SMILES notation for 1-(3-chloro-5-nitroindazol-1-yl)ethanone?
The canonical SMILES for 1-(3-chloro-5-nitroindazol-1-yl)ethanone is CC(=O)n1nc(Cl)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-(3-chloro-5-nitroindazol-1-yl)ethanone?
The InChIKey is DEEUMCDEYWSONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O3/c1-5(14)12-8-3-2-6(13(15)16)4-7(8)9(10)11-12/h2-4H,1H3.
What are the key properties of 1-(3-chloro-5-nitroindazol-1-yl)ethanone?
1-(3-chloro-5-nitroindazol-1-yl)ethanone has a molecular weight of 239.62 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-nitroindazol-1-yl)ethanone is sourced from PubChem (CID 2777625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).