2-[N-(2-hydroxy-5-nitrophenyl)-C-methylcarbonimidoyl]-3-oxoinden-1-olate

C17H11N2O5- — CID 135622865

IUPAC2-[N-(2-hydroxy-5-nitrophenyl)-C-methylcarbonimidoyl]-3-oxoinden-1-olate
SMILESC/C(=N\c1cc([N+](=O)[O-])ccc1O)C1=C([O-])c2ccccc2C1=O
InChIInChI=1S/C17H12N2O5/c1-9(18-13-8-10(19(23)24)6-7-14(13)20)15-16(21)11-4-2-3-5-12(11)17(15)22/h2-8,20-21H,1H3/p-1/b18-9+
InChIKeyGLUHRCOGEBLZFA-GIJQJNRQSA-M
MW323.28 g/mol
LogP2.36
Rot. Bonds3

About 2-[N-(2-hydroxy-5-nitrophenyl)-C-methylcarbonimidoyl]-3-oxoinden-1-olate

2-[N-(2-hydroxy-5-nitrophenyl)-C-methylcarbonimidoyl]-3-oxoinden-1-olate (PubChem CID 135622865) has the molecular formula C17H11N2O5- and a molecular weight of 323.28 g/mol. Its IUPAC name is 2-[N-(2-hydroxy-5-nitrophenyl)-C-methylcarbonimidoyl]-3-oxoinden-1-olate.

Molecular Properties

Compound Name2-[N-(2-hydroxy-5-nitrophenyl)-C-methylcarbonimidoyl]-3-oxoinden-1-olate
PubChem CID135622865
Molecular FormulaC17H11N2O5-
Molecular Weight323.28 g/mol
Exact Mass323.07
IUPAC Name2-[N-(2-hydroxy-5-nitrophenyl)-C-methylcarbonimidoyl]-3-oxoinden-1-olate
SMILESC/C(=N\c1cc([N+](=O)[O-])ccc1O)C1=C([O-])c2ccccc2C1=O
InChIInChI=1S/C17H12N2O5/c1-9(18-13-8-10(19(23)24)6-7-14(13)20)15-16(21)11-4-2-3-5-12(11)17(15)22/h2-8,20-21H,1H3/p-1/b18-9+
InChIKeyGLUHRCOGEBLZFA-GIJQJNRQSA-M
XLogP2.36
TPSA115.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', '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

2-[N-(5-chloro-2-hydroxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
CID 135488854
3-hydroxy-2-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]inden-1-one
CID 135675030
2-(methylideneamino)-4-nitrophenol
CID 153394573
3-(2-hydroxy-5-nitrophenyl)imino-1H-indol-2-one
CID 135416717
2-(2-hydroxy-5-nitrophenyl)isoindole-1,3-dione
CID 132965088
1-hydroxy-N-(2-methoxy-4-nitrophenyl)-3-oxoindene-2-carboximidoyl cyanide
CID 135507069
3-hydroxy-2-[(E)-C-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]carbonimidoyl]inden-1-one
CID 135848989
ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100
5-hydroxy-2-nitrofluoren-9-one
CID 5324263
2-(2-hydroxy-5-nitroanilino)naphthalene-1,4-dione
CID 177429502
N-(2-methyl-5-nitrophenyl)-1-naphthalen-2-ylethanimine
CID 52920772
2-[3-hydroxy-4-[(2-hydroxy-4-nitrophenyl)diazenyl]phenyl]isoindole-1,3-dione
CID 136830770

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-hydroxy-5-nitrophenyl)-C-methylcarbonimidoyl]-3-oxoinden-1-olate?
The IUPAC name of 2-[N-(2-hydroxy-5-nitrophenyl)-C-methylcarbonimidoyl]-3-oxoinden-1-olate (CID 135622865) is 2-[N-(2-hydroxy-5-nitrophenyl)-C-methylcarbonimidoyl]-3-oxoinden-1-olate.
What is the SMILES notation for 2-[N-(2-hydroxy-5-nitrophenyl)-C-methylcarbonimidoyl]-3-oxoinden-1-olate?
The canonical SMILES for 2-[N-(2-hydroxy-5-nitrophenyl)-C-methylcarbonimidoyl]-3-oxoinden-1-olate is C/C(=N\c1cc([N+](=O)[O-])ccc1O)C1=C([O-])c2ccccc2C1=O.
What is the InChIKey of 2-[N-(2-hydroxy-5-nitrophenyl)-C-methylcarbonimidoyl]-3-oxoinden-1-olate?
The InChIKey is GLUHRCOGEBLZFA-GIJQJNRQSA-M. The full InChI is InChI=1S/C17H12N2O5/c1-9(18-13-8-10(19(23)24)6-7-14(13)20)15-16(21)11-4-2-3-5-12(11)17(15)22/h2-8,20-21H,1H3/p-1/b18-9+.
What are the key properties of 2-[N-(2-hydroxy-5-nitrophenyl)-C-methylcarbonimidoyl]-3-oxoinden-1-olate?
2-[N-(2-hydroxy-5-nitrophenyl)-C-methylcarbonimidoyl]-3-oxoinden-1-olate has a molecular weight of 323.28 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-hydroxy-5-nitrophenyl)-C-methylcarbonimidoyl]-3-oxoinden-1-olate is sourced from PubChem (CID 135622865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).