2-[(2,4-dichlorobenzoyl)amino]-5-[(5-nitro-2-pyridinyl)oxy]benzoic acid

C19H11Cl2N3O6 — CID 10204119

IUPAC2-[(2,4-dichlorobenzoyl)amino]-5-[(5-nitro-2-pyridinyl)oxy]benzoic acid
SMILESO=C(Nc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1C(=O)O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H11Cl2N3O6/c20-10-1-4-13(15(21)7-10)18(25)23-16-5-3-12(8-14(16)19(26)27)30-17-6-2-11(9-22-17)24(28)29/h1-9H,(H,23,25)(H,26,27)
InChIKeyJKJGCVQLCJSSRW-UHFFFAOYSA-N
MW448.22 g/mol
LogP5.04
Rot. Bonds6

About 2-[(2,4-dichlorobenzoyl)amino]-5-[(5-nitro-2-pyridinyl)oxy]benzoic acid

2-[(2,4-dichlorobenzoyl)amino]-5-[(5-nitro-2-pyridinyl)oxy]benzoic acid (PubChem CID 10204119) has the molecular formula C19H11Cl2N3O6 and a molecular weight of 448.22 g/mol. Its IUPAC name is 2-[(2,4-dichlorobenzoyl)amino]-5-[(5-nitro-2-pyridinyl)oxy]benzoic acid.

Molecular Properties

Compound Name2-[(2,4-dichlorobenzoyl)amino]-5-[(5-nitro-2-pyridinyl)oxy]benzoic acid
PubChem CID10204119
Molecular FormulaC19H11Cl2N3O6
Molecular Weight448.22 g/mol
Exact Mass447.00
IUPAC Name2-[(2,4-dichlorobenzoyl)amino]-5-[(5-nitro-2-pyridinyl)oxy]benzoic acid
SMILESO=C(Nc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1C(=O)O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H11Cl2N3O6/c20-10-1-4-13(15(21)7-10)18(25)23-16-5-3-12(8-14(16)19(26)27)30-17-6-2-11(9-22-17)24(28)29/h1-9H,(H,23,25)(H,26,27)
InChIKeyJKJGCVQLCJSSRW-UHFFFAOYSA-N
XLogP5.04
TPSA131.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.22
LogP ≤ 55.04
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorobenzoyl)amino]-5-[(5-nitro-2-pyridinyl)oxy]benzoic acid?
The IUPAC name of 2-[(2,4-dichlorobenzoyl)amino]-5-[(5-nitro-2-pyridinyl)oxy]benzoic acid (CID 10204119) is 2-[(2,4-dichlorobenzoyl)amino]-5-[(5-nitro-2-pyridinyl)oxy]benzoic acid.
What is the SMILES notation for 2-[(2,4-dichlorobenzoyl)amino]-5-[(5-nitro-2-pyridinyl)oxy]benzoic acid?
The canonical SMILES for 2-[(2,4-dichlorobenzoyl)amino]-5-[(5-nitro-2-pyridinyl)oxy]benzoic acid is O=C(Nc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1C(=O)O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(2,4-dichlorobenzoyl)amino]-5-[(5-nitro-2-pyridinyl)oxy]benzoic acid?
The InChIKey is JKJGCVQLCJSSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2N3O6/c20-10-1-4-13(15(21)7-10)18(25)23-16-5-3-12(8-14(16)19(26)27)30-17-6-2-11(9-22-17)24(28)29/h1-9H,(H,23,25)(H,26,27).
What are the key properties of 2-[(2,4-dichlorobenzoyl)amino]-5-[(5-nitro-2-pyridinyl)oxy]benzoic acid?
2-[(2,4-dichlorobenzoyl)amino]-5-[(5-nitro-2-pyridinyl)oxy]benzoic acid has a molecular weight of 448.22 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorobenzoyl)amino]-5-[(5-nitro-2-pyridinyl)oxy]benzoic acid is sourced from PubChem (CID 10204119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).