sodium 5-(2-chloro-4-nitrophenyl)-1,3-oxazole-4-carboxylate

C10H4ClN2NaO5 — CID 139851838

IUPACsodium 5-(2-chloro-4-nitrophenyl)-1,3-oxazole-4-carboxylate
SMILESO=C([O-])c1ncoc1-c1ccc([N+](=O)[O-])cc1Cl.[Na+]
InChIInChI=1S/C10H5ClN2O5.Na/c11-7-3-5(13(16)17)1-2-6(7)9-8(10(14)15)12-4-18-9;/h1-4H,(H,14,15);/q;+1/p-1
InChIKeyRSAFQVKWPKPOBH-UHFFFAOYSA-M
MW290.59 g/mol
LogP-1.73
Rot. Bonds3

About sodium 5-(2-chloro-4-nitrophenyl)-1,3-oxazole-4-carboxylate

sodium 5-(2-chloro-4-nitrophenyl)-1,3-oxazole-4-carboxylate (PubChem CID 139851838) has the molecular formula C10H4ClN2NaO5 and a molecular weight of 290.59 g/mol. Its IUPAC name is sodium 5-(2-chloro-4-nitrophenyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namesodium 5-(2-chloro-4-nitrophenyl)-1,3-oxazole-4-carboxylate
PubChem CID139851838
Molecular FormulaC10H4ClN2NaO5
Molecular Weight290.59 g/mol
Exact Mass289.97
IUPAC Namesodium 5-(2-chloro-4-nitrophenyl)-1,3-oxazole-4-carboxylate
SMILESO=C([O-])c1ncoc1-c1ccc([N+](=O)[O-])cc1Cl.[Na+]
InChIInChI=1S/C10H5ClN2O5.Na/c11-7-3-5(13(16)17)1-2-6(7)9-8(10(14)15)12-4-18-9;/h1-4H,(H,14,15);/q;+1/p-1
InChIKeyRSAFQVKWPKPOBH-UHFFFAOYSA-M
XLogP-1.73
TPSA109.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.59
LogP ≤ 5-1.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(2-methoxycarbonyl-5-nitrophenyl)-1,3-oxazole-4-carboxylate
CID 12508154
2-(4-methyl-1,3-oxazol-5-yl)-5-nitrophenol
CID 163540013
2-(2-carboxylato-4-nitrophenyl)-5-nitrobenzoate
CID 22133701
1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene
CID 134628529
2-(2-chloro-5-nitrophenyl)-1,3,4-oxadiazole
CID 71563519
2,3-bis(2-chloro-4-nitrophenyl)benzene-1,4-dicarboxamide
CID 175916041
(2-chloro-4-nitrophenyl) acetate
CID 14345185
2-(2-chloro-4-nitrophenyl)quinoxaline
CID 134092942
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoate
CID 7174466
5-(2-methoxy-4-nitrophenyl)-4-methyl-1,3-oxazole
CID 90429374
5-(2-chloro-4-nitrophenyl)-1,3,4-oxadiazol-2-amine
CID 71563503
CID 161054765
CID 161054765

Frequently Asked Questions

What is the IUPAC name of sodium 5-(2-chloro-4-nitrophenyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of sodium 5-(2-chloro-4-nitrophenyl)-1,3-oxazole-4-carboxylate (CID 139851838) is sodium 5-(2-chloro-4-nitrophenyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for sodium 5-(2-chloro-4-nitrophenyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for sodium 5-(2-chloro-4-nitrophenyl)-1,3-oxazole-4-carboxylate is O=C([O-])c1ncoc1-c1ccc([N+](=O)[O-])cc1Cl.[Na+].
What is the InChIKey of sodium 5-(2-chloro-4-nitrophenyl)-1,3-oxazole-4-carboxylate?
The InChIKey is RSAFQVKWPKPOBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H5ClN2O5.Na/c11-7-3-5(13(16)17)1-2-6(7)9-8(10(14)15)12-4-18-9;/h1-4H,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 5-(2-chloro-4-nitrophenyl)-1,3-oxazole-4-carboxylate?
sodium 5-(2-chloro-4-nitrophenyl)-1,3-oxazole-4-carboxylate has a molecular weight of 290.59 g/mol, XLogP of -1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(2-chloro-4-nitrophenyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 139851838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).