6-nitro-1,2-dihydroindazol-3-one

C7H5N3O3 — CID 3264479

IUPAC6-nitro-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C7H5N3O3/c11-7-5-2-1-4(10(12)13)3-6(5)8-9-7/h1-3H,(H2,8,9,11)
InChIKeyBNLMXABHKLAIAG-UHFFFAOYSA-N
MW179.14 g/mol
LogP0.76
Rot. Bonds1

About 6-nitro-1,2-dihydroindazol-3-one

6-nitro-1,2-dihydroindazol-3-one (PubChem CID 3264479) has the molecular formula C7H5N3O3 and a molecular weight of 179.14 g/mol. Its IUPAC name is 6-nitro-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name6-nitro-1,2-dihydroindazol-3-one
PubChem CID3264479
Molecular FormulaC7H5N3O3
Molecular Weight179.14 g/mol
Exact Mass179.03
IUPAC Name6-nitro-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C7H5N3O3/c11-7-5-2-1-4(10(12)13)3-6(5)8-9-7/h1-3H,(H2,8,9,11)
InChIKeyBNLMXABHKLAIAG-UHFFFAOYSA-N
XLogP0.76
TPSA91.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.14
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Indazolinone
CID 81829
o-Nitrobenzohydrazide
CID 3781218
Benzoic acid, 4-nitro-, hydrazide
CID 3693744
6-fluoro-1H-indazol-3-ol
CID 24728218
1H-Indazolin-3-one, 6-amino-, dihydrochloride
CID 198337
2,3-Dihydro-5-nitro-1H-indazol-3-one
CID 5374661
2-Amino-4-nitrobenzamide
CID 12571231
5-fluoro-1H-indazol-3-ol
CID 24728240
7-Nitro-1,2-dihydroindazol-3-one
CID 5708331
2,4,6-Trinitrobenzamide
CID 3487870
2-Amino-6-nitrobenzamide
CID 54407937
4-Hydrazinyl-7-nitro-1,2-dihydroindazol-3-one
CID 4272497

Frequently Asked Questions

What is the IUPAC name of 6-nitro-1,2-dihydroindazol-3-one?
The IUPAC name of 6-nitro-1,2-dihydroindazol-3-one (CID 3264479) is 6-nitro-1,2-dihydroindazol-3-one.
What is the SMILES notation for 6-nitro-1,2-dihydroindazol-3-one?
The canonical SMILES for 6-nitro-1,2-dihydroindazol-3-one is O=c1[nH][nH]c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 6-nitro-1,2-dihydroindazol-3-one?
The InChIKey is BNLMXABHKLAIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O3/c11-7-5-2-1-4(10(12)13)3-6(5)8-9-7/h1-3H,(H2,8,9,11).
What are the key properties of 6-nitro-1,2-dihydroindazol-3-one?
6-nitro-1,2-dihydroindazol-3-one has a molecular weight of 179.14 g/mol, XLogP of 0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1,2-dihydroindazol-3-one is sourced from PubChem (CID 3264479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).