3-tert-butyl-6-nitro-2H-indeno[1,2-c]pyrazol-4-one

C14H13N3O3 — CID 3631124

IUPAC3-tert-butyl-6-nitro-2H-indeno[1,2-c]pyrazol-4-one
SMILESCC(C)(C)c1[nH]nc2c1C(=O)c1cc([N+](=O)[O-])ccc1-2
InChIInChI=1S/C14H13N3O3/c1-14(2,3)13-10-11(15-16-13)8-5-4-7(17(19)20)6-9(8)12(10)18/h4-6H,1-3H3,(H,15,16)
InChIKeyUOSPNLXQBIJRTC-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.83
Rot. Bonds1

About 3-tert-butyl-6-nitro-2H-indeno[1,2-c]pyrazol-4-one

3-tert-butyl-6-nitro-2H-indeno[1,2-c]pyrazol-4-one (PubChem CID 3631124) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 3-tert-butyl-6-nitro-2H-indeno[1,2-c]pyrazol-4-one.

Molecular Properties

Compound Name3-tert-butyl-6-nitro-2H-indeno[1,2-c]pyrazol-4-one
PubChem CID3631124
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name3-tert-butyl-6-nitro-2H-indeno[1,2-c]pyrazol-4-one
SMILESCC(C)(C)c1[nH]nc2c1C(=O)c1cc([N+](=O)[O-])ccc1-2
InChIInChI=1S/C14H13N3O3/c1-14(2,3)13-10-11(15-16-13)8-5-4-7(17(19)20)6-9(8)12(10)18/h4-6H,1-3H3,(H,15,16)
InChIKeyUOSPNLXQBIJRTC-UHFFFAOYSA-N
XLogP2.83
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.83
H-Bond Donors ≤ 51
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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Related Compounds

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CID 23038722
6-nitro-9,10-dioxoanthracene-1-sulfonic acid
CID 21410236
methane;5-nitro-1H-indole-2,3-dione
CID 174942814
5-hydroxy-2-nitrofluoren-9-one
CID 5324263
1,4-diamino-2-bromo-6-nitroanthracene-9,10-dione
CID 23455965
1-amino-4,6-dinitro-9,10-dioxoanthracene-2-sulfonic acid;hydrochloride
CID 88774409
3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 4860868
3-(4-tert-butylphenyl)imino-5-nitro-1H-indol-2-one
CID 135799773
2-[(4-tert-butylphenyl)methyl]-5-nitroisoindole-1,3-dione
CID 16796676
5-bromo-4-(2-ethyl-5-nitrophenyl)-3-iodo-1H-pyrazole
CID 91522061

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-nitro-2H-indeno[1,2-c]pyrazol-4-one?
The IUPAC name of 3-tert-butyl-6-nitro-2H-indeno[1,2-c]pyrazol-4-one (CID 3631124) is 3-tert-butyl-6-nitro-2H-indeno[1,2-c]pyrazol-4-one.
What is the SMILES notation for 3-tert-butyl-6-nitro-2H-indeno[1,2-c]pyrazol-4-one?
The canonical SMILES for 3-tert-butyl-6-nitro-2H-indeno[1,2-c]pyrazol-4-one is CC(C)(C)c1[nH]nc2c1C(=O)c1cc([N+](=O)[O-])ccc1-2.
What is the InChIKey of 3-tert-butyl-6-nitro-2H-indeno[1,2-c]pyrazol-4-one?
The InChIKey is UOSPNLXQBIJRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-14(2,3)13-10-11(15-16-13)8-5-4-7(17(19)20)6-9(8)12(10)18/h4-6H,1-3H3,(H,15,16).
What are the key properties of 3-tert-butyl-6-nitro-2H-indeno[1,2-c]pyrazol-4-one?
3-tert-butyl-6-nitro-2H-indeno[1,2-c]pyrazol-4-one has a molecular weight of 271.28 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-nitro-2H-indeno[1,2-c]pyrazol-4-one is sourced from PubChem (CID 3631124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).