[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate

C19H13ClN2O6 — CID 7890850

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
SMILESO=C(COC(=O)c1ccc2ccccc2c1O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H13ClN2O6/c20-15-9-12(22(26)27)6-8-16(15)21-17(23)10-28-19(25)14-7-5-11-3-1-2-4-13(11)18(14)24/h1-9,24H,10H2,(H,21,23)
InChIKeyJUAPWRGOSSPNOH-UHFFFAOYSA-N
MW400.77 g/mol
LogP3.90
Rot. Bonds5

About [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate (PubChem CID 7890850) has the molecular formula C19H13ClN2O6 and a molecular weight of 400.77 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
PubChem CID7890850
Molecular FormulaC19H13ClN2O6
Molecular Weight400.77 g/mol
Exact Mass400.05
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
SMILESO=C(COC(=O)c1ccc2ccccc2c1O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H13ClN2O6/c20-15-9-12(22(26)27)6-8-16(15)21-17(23)10-28-19(25)14-7-5-11-3-1-2-4-13(11)18(14)24/h1-9,24H,10H2,(H,21,23)
InChIKeyJUAPWRGOSSPNOH-UHFFFAOYSA-N
XLogP3.90
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.77
LogP ≤ 53.90
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-O-[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506303
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 40565879
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-phenylethyl)benzoate
CID 18228536
[2-(naphthalen-1-ylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 7468253
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27066088
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7797067
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 7419100
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228741
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 3577084
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484661
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 29483188
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 30688302

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate (CID 7890850) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate is O=C(COC(=O)c1ccc2ccccc2c1O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate?
The InChIKey is JUAPWRGOSSPNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O6/c20-15-9-12(22(26)27)6-8-16(15)21-17(23)10-28-19(25)14-7-5-11-3-1-2-4-13(11)18(14)24/h1-9,24H,10H2,(H,21,23).
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate?
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate has a molecular weight of 400.77 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 7890850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).