(3aR,7aR)-6-nitro-1,2,3a,7a-tetrahydroindazol-3-one

C7H7N3O3 — CID 124848141

IUPAC(3aR,7aR)-6-nitro-1,2,3a,7a-tetrahydroindazol-3-one
SMILESO=C1NN[C@@H]2C=C([N+](=O)[O-])C=C[C@@H]12
InChIInChI=1S/C7H7N3O3/c11-7-5-2-1-4(10(12)13)3-6(5)8-9-7/h1-3,5-6,8H,(H,9,11)/t5-,6-/m1/s1
InChIKeyMGKCSCRXZRIECA-PHDIDXHHSA-N
MW181.15 g/mol
LogP-0.66
Rot. Bonds1

About (3aR,7aR)-6-nitro-1,2,3a,7a-tetrahydroindazol-3-one

(3aR,7aR)-6-nitro-1,2,3a,7a-tetrahydroindazol-3-one (PubChem CID 124848141) has the molecular formula C7H7N3O3 and a molecular weight of 181.15 g/mol. Its IUPAC name is (3aR,7aR)-6-nitro-1,2,3a,7a-tetrahydroindazol-3-one.

Molecular Properties

Compound Name(3aR,7aR)-6-nitro-1,2,3a,7a-tetrahydroindazol-3-one
PubChem CID124848141
Molecular FormulaC7H7N3O3
Molecular Weight181.15 g/mol
Exact Mass181.05
IUPAC Name(3aR,7aR)-6-nitro-1,2,3a,7a-tetrahydroindazol-3-one
SMILESO=C1NN[C@@H]2C=C([N+](=O)[O-])C=C[C@@H]12
InChIInChI=1S/C7H7N3O3/c11-7-5-2-1-4(10(12)13)3-6(5)8-9-7/h1-3,5-6,8H,(H,9,11)/t5-,6-/m1/s1
InChIKeyMGKCSCRXZRIECA-PHDIDXHHSA-N
XLogP-0.66
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 5-0.66
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'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-6-nitro-1,2,3a,7a-tetrahydroindazol-3-one?
The IUPAC name of (3aR,7aR)-6-nitro-1,2,3a,7a-tetrahydroindazol-3-one (CID 124848141) is (3aR,7aR)-6-nitro-1,2,3a,7a-tetrahydroindazol-3-one.
What is the SMILES notation for (3aR,7aR)-6-nitro-1,2,3a,7a-tetrahydroindazol-3-one?
The canonical SMILES for (3aR,7aR)-6-nitro-1,2,3a,7a-tetrahydroindazol-3-one is O=C1NN[C@@H]2C=C([N+](=O)[O-])C=C[C@@H]12.
What is the InChIKey of (3aR,7aR)-6-nitro-1,2,3a,7a-tetrahydroindazol-3-one?
The InChIKey is MGKCSCRXZRIECA-PHDIDXHHSA-N. The full InChI is InChI=1S/C7H7N3O3/c11-7-5-2-1-4(10(12)13)3-6(5)8-9-7/h1-3,5-6,8H,(H,9,11)/t5-,6-/m1/s1.
What are the key properties of (3aR,7aR)-6-nitro-1,2,3a,7a-tetrahydroindazol-3-one?
(3aR,7aR)-6-nitro-1,2,3a,7a-tetrahydroindazol-3-one has a molecular weight of 181.15 g/mol, XLogP of -0.66, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-6-nitro-1,2,3a,7a-tetrahydroindazol-3-one is sourced from PubChem (CID 124848141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).