sodium;2-chloroacetate;1,4-dinitrobenzene

C8H6ClN2NaO6 — CID 88733321

IUPACsodium;2-chloroacetate;1,4-dinitrobenzene
SMILESO=C([O-])CCl.O=[N+]([O-])c1ccc([N+](=O)[O-])cc1.[Na+]
InChIInChI=1S/C6H4N2O4.C2H3ClO2.Na/c9-7(10)5-1-2-6(4-3-5)8(11)12;3-1-2(4)5;/h1-4H;1H2,(H,4,5);/q;;+1/p-1
InChIKeyYRYQKUJCHVOLOQ-UHFFFAOYSA-M
MW284.59 g/mol
LogP-2.52
Rot. Bonds3

About sodium;2-chloroacetate;1,4-dinitrobenzene

sodium;2-chloroacetate;1,4-dinitrobenzene (PubChem CID 88733321) has the molecular formula C8H6ClN2NaO6 and a molecular weight of 284.59 g/mol. Its IUPAC name is sodium;2-chloroacetate;1,4-dinitrobenzene.

Molecular Properties

Compound Namesodium;2-chloroacetate;1,4-dinitrobenzene
PubChem CID88733321
Molecular FormulaC8H6ClN2NaO6
Molecular Weight284.59 g/mol
Exact Mass283.98
IUPAC Namesodium;2-chloroacetate;1,4-dinitrobenzene
SMILESO=C([O-])CCl.O=[N+]([O-])c1ccc([N+](=O)[O-])cc1.[Na+]
InChIInChI=1S/C6H4N2O4.C2H3ClO2.Na/c9-7(10)5-1-2-6(4-3-5)8(11)12;3-1-2(4)5;/h1-4H;1H2,(H,4,5);/q;;+1/p-1
InChIKeyYRYQKUJCHVOLOQ-UHFFFAOYSA-M
XLogP-2.52
TPSA126.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.59
LogP ≤ 5-2.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium;2-chloroacetate;1,4-dinitrobenzene 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

potassium 2-(4-nitrophenyl)acetate
CID 15261201
2-chloro-1-[4-(4-nitrophenoxy)phenyl]ethanone
CID 93192486
2-chloro-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 22505904
4-nitrobenzoate;vanadium
CID 172712620
2,2,2-trichloro-1-(4-nitrophenyl)ethanone
CID 13050118
sodium (4-nitrophenyl) carbonate
CID 172808838
3-(4-nitrophenyl)propanoate
CID 6923582
2-chloro-N-(4-nitrophenyl)-N-phenylacetamide
CID 10979160
1-chloro-3-[(4-nitrophenyl)methoxy]propan-2-one
CID 21323877
N-(3-chloropropyl)-4-nitrobenzamide
CID 3421653
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216
2-(4-nitrophenyl)sulfanylacetate
CID 6949291

Frequently Asked Questions

What is the IUPAC name of sodium;2-chloroacetate;1,4-dinitrobenzene?
The IUPAC name of sodium;2-chloroacetate;1,4-dinitrobenzene (CID 88733321) is sodium;2-chloroacetate;1,4-dinitrobenzene.
What is the SMILES notation for sodium;2-chloroacetate;1,4-dinitrobenzene?
The canonical SMILES for sodium;2-chloroacetate;1,4-dinitrobenzene is O=C([O-])CCl.O=[N+]([O-])c1ccc([N+](=O)[O-])cc1.[Na+].
What is the InChIKey of sodium;2-chloroacetate;1,4-dinitrobenzene?
The InChIKey is YRYQKUJCHVOLOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4N2O4.C2H3ClO2.Na/c9-7(10)5-1-2-6(4-3-5)8(11)12;3-1-2(4)5;/h1-4H;1H2,(H,4,5);/q;;+1/p-1.
What are the key properties of sodium;2-chloroacetate;1,4-dinitrobenzene?
sodium;2-chloroacetate;1,4-dinitrobenzene has a molecular weight of 284.59 g/mol, XLogP of -2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-chloroacetate;1,4-dinitrobenzene is sourced from PubChem (CID 88733321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).