(3E)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-5-methyl-1H-indol-2-one

C16H12N4O4 — CID 135949779

IUPAC(3E)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-5-methyl-1H-indol-2-one
SMILESCc1ccc2c(c1)/C(=N\N=C\c1cc([N+](=O)[O-])ccc1O)C(=O)N2
InChIInChI=1S/C16H12N4O4/c1-9-2-4-13-12(6-9)15(16(22)18-13)19-17-8-10-7-11(20(23)24)3-5-14(10)21/h2-8,21H,1H3,(H,18,19,22)/b17-8+
InChIKeyFGZVKQRHJOPASQ-CAOOACKPSA-N
MW324.30 g/mol
LogP2.38
Rot. Bonds3

About (3E)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-5-methyl-1H-indol-2-one

(3E)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-5-methyl-1H-indol-2-one (PubChem CID 135949779) has the molecular formula C16H12N4O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is (3E)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-5-methyl-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-5-methyl-1H-indol-2-one
PubChem CID135949779
Molecular FormulaC16H12N4O4
Molecular Weight324.30 g/mol
Exact Mass324.09
IUPAC Name(3E)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-5-methyl-1H-indol-2-one
SMILESCc1ccc2c(c1)/C(=N\N=C\c1cc([N+](=O)[O-])ccc1O)C(=O)N2
InChIInChI=1S/C16H12N4O4/c1-9-2-4-13-12(6-9)15(16(22)18-13)19-17-8-10-7-11(20(23)24)3-5-14(10)21/h2-8,21H,1H3,(H,18,19,22)/b17-8+
InChIKeyFGZVKQRHJOPASQ-CAOOACKPSA-N
XLogP2.38
TPSA117.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'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

(3Z)-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-5-methyl-1H-indol-2-one
CID 135722660
2-[(Z)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-nitrophenol
CID 135497970
2,4-dimethyl-5-[[(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 141183816
5-bromo-3-[(E)-[2-(difluoromethoxy)-5-nitrophenyl]methylidenehydrazinylidene]-1H-indol-2-one
CID 172917695
2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methylphenol
CID 3111519
(3Z)-3-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1H-indol-2-one
CID 135603924
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide
CID 135722913
3-(2-hydroxy-5-nitrophenyl)imino-1H-indol-2-one
CID 135416717
(3Z)-5-bromo-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1H-indol-2-one
CID 135615422
methane;5-nitro-1H-indole-2,3-dione
CID 174942814
3-[(2-hydroxy-5-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 3777776
2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-methylphenol
CID 137129355

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-5-methyl-1H-indol-2-one?
The IUPAC name of (3E)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-5-methyl-1H-indol-2-one (CID 135949779) is (3E)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-5-methyl-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-5-methyl-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-5-methyl-1H-indol-2-one is Cc1ccc2c(c1)/C(=N\N=C\c1cc([N+](=O)[O-])ccc1O)C(=O)N2.
What is the InChIKey of (3E)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-5-methyl-1H-indol-2-one?
The InChIKey is FGZVKQRHJOPASQ-CAOOACKPSA-N. The full InChI is InChI=1S/C16H12N4O4/c1-9-2-4-13-12(6-9)15(16(22)18-13)19-17-8-10-7-11(20(23)24)3-5-14(10)21/h2-8,21H,1H3,(H,18,19,22)/b17-8+.
What are the key properties of (3E)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-5-methyl-1H-indol-2-one?
(3E)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-5-methyl-1H-indol-2-one has a molecular weight of 324.30 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-5-methyl-1H-indol-2-one is sourced from PubChem (CID 135949779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).