3-(4-tert-butylphenyl)imino-5-nitro-1H-indol-2-one

C18H17N3O3 — CID 135799773

IUPAC3-(4-tert-butylphenyl)imino-5-nitro-1H-indol-2-one
SMILESCC(C)(C)c1ccc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C18H17N3O3/c1-18(2,3)11-4-6-12(7-5-11)19-16-14-10-13(21(23)24)8-9-15(14)20-17(16)22/h4-10H,1-3H3,(H,19,20,22)
InChIKeyXZHJZHRFEIKRJU-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.97
Rot. Bonds2

About 3-(4-tert-butylphenyl)imino-5-nitro-1H-indol-2-one

3-(4-tert-butylphenyl)imino-5-nitro-1H-indol-2-one (PubChem CID 135799773) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)imino-5-nitro-1H-indol-2-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)imino-5-nitro-1H-indol-2-one
PubChem CID135799773
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name3-(4-tert-butylphenyl)imino-5-nitro-1H-indol-2-one
SMILESCC(C)(C)c1ccc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C18H17N3O3/c1-18(2,3)11-4-6-12(7-5-11)19-16-14-10-13(21(23)24)8-9-15(14)20-17(16)22/h4-10H,1-3H3,(H,19,20,22)
InChIKeyXZHJZHRFEIKRJU-UHFFFAOYSA-N
XLogP3.97
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-nitro-1H-indol-2-one
CID 172639983
5,6-difluoro-3-(4-nitrophenyl)imino-1H-indol-2-one
CID 135981210
3-[3-(hydroxymethyl)phenyl]imino-5-nitro-1H-indol-2-one
CID 135472416
4-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]-N-(4-sulfamoylphenyl)benzamide
CID 137226401
methane;5-nitro-1H-indole-2,3-dione
CID 174942814
5-bromo-7-methyl-3-(4-nitrophenyl)imino-1H-indol-2-one
CID 135559733
3-(2-methyl-4-nitrophenyl)imino-1H-indol-2-one
CID 135519848
3-butyl-1-methyl-1-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)amino]thiourea
CID 135838810
3-[benzyl(phenyl)hydrazinylidene]-5-nitro-1H-indol-2-one
CID 135420626
3-(2-hydroxy-5-nitrophenyl)imino-1H-indol-2-one
CID 135416717
5-bromo-3-(4-fluorophenyl)imino-1H-indol-2-one
CID 135559321
3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 4860868

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)imino-5-nitro-1H-indol-2-one?
The IUPAC name of 3-(4-tert-butylphenyl)imino-5-nitro-1H-indol-2-one (CID 135799773) is 3-(4-tert-butylphenyl)imino-5-nitro-1H-indol-2-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)imino-5-nitro-1H-indol-2-one?
The canonical SMILES for 3-(4-tert-butylphenyl)imino-5-nitro-1H-indol-2-one is CC(C)(C)c1ccc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)imino-5-nitro-1H-indol-2-one?
The InChIKey is XZHJZHRFEIKRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-18(2,3)11-4-6-12(7-5-11)19-16-14-10-13(21(23)24)8-9-15(14)20-17(16)22/h4-10H,1-3H3,(H,19,20,22).
What are the key properties of 3-(4-tert-butylphenyl)imino-5-nitro-1H-indol-2-one?
3-(4-tert-butylphenyl)imino-5-nitro-1H-indol-2-one has a molecular weight of 323.35 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)imino-5-nitro-1H-indol-2-one is sourced from PubChem (CID 135799773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).