[2-(2-iminoacetyl)phenyl] 2-nitrobenzenesulfonate

C14H10N2O6S — CID 90969790

IUPAC[2-(2-iminoacetyl)phenyl] 2-nitrobenzenesulfonate
SMILES[H]/N=C/C(=O)c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H10N2O6S/c15-9-12(17)10-5-1-3-7-13(10)22-23(20,21)14-8-4-2-6-11(14)16(18)19/h1-9,15H/b15-9+
InChIKeyDEHOWVCPHWLDNU-OQLLNIDSSA-N
MW334.31 g/mol
LogP2.19
Rot. Bonds6

About [2-(2-iminoacetyl)phenyl] 2-nitrobenzenesulfonate

[2-(2-iminoacetyl)phenyl] 2-nitrobenzenesulfonate (PubChem CID 90969790) has the molecular formula C14H10N2O6S and a molecular weight of 334.31 g/mol. Its IUPAC name is [2-(2-iminoacetyl)phenyl] 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name[2-(2-iminoacetyl)phenyl] 2-nitrobenzenesulfonate
PubChem CID90969790
Molecular FormulaC14H10N2O6S
Molecular Weight334.31 g/mol
Exact Mass334.03
IUPAC Name[2-(2-iminoacetyl)phenyl] 2-nitrobenzenesulfonate
SMILES[H]/N=C/C(=O)c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H10N2O6S/c15-9-12(17)10-5-1-3-7-13(10)22-23(20,21)14-8-4-2-6-11(14)16(18)19/h1-9,15H/b15-9+
InChIKeyDEHOWVCPHWLDNU-OQLLNIDSSA-N
XLogP2.19
TPSA127.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-(2-iminoacetyl)phenyl] 2-nitrobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-nitrophenyl) 4-chloro-2-nitrobenzenesulfonate
CID 55566220
[2-hydroxy-2-(2-methoxyphenyl)ethyl] 2-nitrobenzenesulfonate
CID 46852857
(2,4,6-tribromophenyl) 2-nitrobenzenesulfonate
CID 138994821
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-nitrobenzenesulfonate
CID 26948958
2-(2-nitrophenoxy)benzoic acid
CID 19922477
(2-chloro-4-cyanophenyl) 2-nitrobenzenesulfonate
CID 26531629
[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 5349330
(4-cyano-2-methoxyphenyl) 2-nitrobenzenesulfonate
CID 26942322
(2-phenylphenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35290770
2-(4-nitrophenyl)sulfonyloxybenzoic acid
CID 9467333
[2-methoxy-5-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-nitrobenzenesulfonate
CID 165340863

Frequently Asked Questions

What is the IUPAC name of [2-(2-iminoacetyl)phenyl] 2-nitrobenzenesulfonate?
The IUPAC name of [2-(2-iminoacetyl)phenyl] 2-nitrobenzenesulfonate (CID 90969790) is [2-(2-iminoacetyl)phenyl] 2-nitrobenzenesulfonate.
What is the SMILES notation for [2-(2-iminoacetyl)phenyl] 2-nitrobenzenesulfonate?
The canonical SMILES for [2-(2-iminoacetyl)phenyl] 2-nitrobenzenesulfonate is [H]/N=C/C(=O)c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-iminoacetyl)phenyl] 2-nitrobenzenesulfonate?
The InChIKey is DEHOWVCPHWLDNU-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H10N2O6S/c15-9-12(17)10-5-1-3-7-13(10)22-23(20,21)14-8-4-2-6-11(14)16(18)19/h1-9,15H/b15-9+.
What are the key properties of [2-(2-iminoacetyl)phenyl] 2-nitrobenzenesulfonate?
[2-(2-iminoacetyl)phenyl] 2-nitrobenzenesulfonate has a molecular weight of 334.31 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-iminoacetyl)phenyl] 2-nitrobenzenesulfonate is sourced from PubChem (CID 90969790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).