[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate

C15H11ClN2O6 — CID 7790269

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate
SMILESO=C(COC(=O)c1cccc(O)c1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11ClN2O6/c16-10-4-5-12(13(7-10)18(22)23)17-14(20)8-24-15(21)9-2-1-3-11(19)6-9/h1-7,19H,8H2,(H,17,20)
InChIKeyIIVVBKFTYBDKNN-UHFFFAOYSA-N
MW350.71 g/mol
LogP2.75
Rot. Bonds5

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate (PubChem CID 7790269) has the molecular formula C15H11ClN2O6 and a molecular weight of 350.71 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate
PubChem CID7790269
Molecular FormulaC15H11ClN2O6
Molecular Weight350.71 g/mol
Exact Mass350.03
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate
SMILESO=C(COC(=O)c1cccc(O)c1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11ClN2O6/c16-10-4-5-12(13(7-10)18(22)23)17-14(20)8-24-15(21)9-2-1-3-11(19)6-9/h1-7,19H,8H2,(H,17,20)
InChIKeyIIVVBKFTYBDKNN-UHFFFAOYSA-N
XLogP2.75
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.71
LogP ≤ 52.75
H-Bond Donors ≤ 52
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

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-bromobenzoate
CID 4303041
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413396
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 24524517
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate
CID 55553078
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969518
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8001693
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262490
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33348099
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864629
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193519
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7483993
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485772

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate (CID 7790269) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate is O=C(COC(=O)c1cccc(O)c1)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate?
The InChIKey is IIVVBKFTYBDKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O6/c16-10-4-5-12(13(7-10)18(22)23)17-14(20)8-24-15(21)9-2-1-3-11(19)6-9/h1-7,19H,8H2,(H,17,20).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate has a molecular weight of 350.71 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate is sourced from PubChem (CID 7790269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).