(3-chloro-6-nitroindazol-1-yl) acetate

C9H6ClN3O4 — CID 171137820

IUPAC(3-chloro-6-nitroindazol-1-yl) acetate
SMILESCC(=O)On1nc(Cl)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C9H6ClN3O4/c1-5(14)17-12-8-4-6(13(15)16)2-3-7(8)9(10)11-12/h2-4H,1H3
InChIKeyQPWYIYMNHJWRNJ-UHFFFAOYSA-N
MW255.62 g/mol
LogP1.57
Rot. Bonds2

About (3-chloro-6-nitroindazol-1-yl) acetate

(3-chloro-6-nitroindazol-1-yl) acetate (PubChem CID 171137820) has the molecular formula C9H6ClN3O4 and a molecular weight of 255.62 g/mol. Its IUPAC name is (3-chloro-6-nitroindazol-1-yl) acetate.

Molecular Properties

Compound Name(3-chloro-6-nitroindazol-1-yl) acetate
PubChem CID171137820
Molecular FormulaC9H6ClN3O4
Molecular Weight255.62 g/mol
Exact Mass255.00
IUPAC Name(3-chloro-6-nitroindazol-1-yl) acetate
SMILESCC(=O)On1nc(Cl)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C9H6ClN3O4/c1-5(14)17-12-8-4-6(13(15)16)2-3-7(8)9(10)11-12/h2-4H,1H3
InChIKeyQPWYIYMNHJWRNJ-UHFFFAOYSA-N
XLogP1.57
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.62
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-chloro-6-nitroindazole-1-carboxylate
CID 18373242
1-(3-chloro-5-nitroindazol-1-yl)ethanone
CID 2777625
(2-chloro-4-nitrophenyl) acetate
CID 14345185
1,4-dichloro-6-nitrophthalazine
CID 10800302
(1-acetyl-6-nitro-2-phenylindol-3-yl) benzoate
CID 2749014
(2,6-dichloro-4-nitrophenyl) acetate
CID 53440733
3-acetyl-1-methyl-5-nitrobenzimidazol-2-one
CID 802576
tert-butyl 6-nitro-3-(1,2,3,6-tetrahydropyridin-4-yl)indazole-1-carboxylate
CID 165381988
2,2,2-trifluoro-1-(1-methyl-6-nitroindol-3-yl)ethanone
CID 59335033
3-(1-methyl-6-nitroindol-3-yl)-2-oxopropanamide
CID 141039316
1,2-dimethyl-6-nitroindole-3-carboxylic acid
CID 105493943
2-acetyloxy-5-nitrobenzoic acid
CID 5211294

Frequently Asked Questions

What is the IUPAC name of (3-chloro-6-nitroindazol-1-yl) acetate?
The IUPAC name of (3-chloro-6-nitroindazol-1-yl) acetate (CID 171137820) is (3-chloro-6-nitroindazol-1-yl) acetate.
What is the SMILES notation for (3-chloro-6-nitroindazol-1-yl) acetate?
The canonical SMILES for (3-chloro-6-nitroindazol-1-yl) acetate is CC(=O)On1nc(Cl)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (3-chloro-6-nitroindazol-1-yl) acetate?
The InChIKey is QPWYIYMNHJWRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O4/c1-5(14)17-12-8-4-6(13(15)16)2-3-7(8)9(10)11-12/h2-4H,1H3.
What are the key properties of (3-chloro-6-nitroindazol-1-yl) acetate?
(3-chloro-6-nitroindazol-1-yl) acetate has a molecular weight of 255.62 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-6-nitroindazol-1-yl) acetate is sourced from PubChem (CID 171137820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).