3-[(3-chlorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide

C21H15ClN4O5 — CID 135616997

IUPAC3-[(3-chlorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C21H15ClN4O5/c22-16-5-1-3-13(9-16)20(28)24-17-6-2-4-14(10-17)21(29)25-23-12-15-11-18(26(30)31)7-8-19(15)27/h1-12,27H,(H,24,28)(H,25,29)/b23-12+
InChIKeyXGYMJVFWAURNHR-FSJBWODESA-N
MW438.83 g/mol
LogP3.97
Rot. Bonds6

About 3-[(3-chlorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide

3-[(3-chlorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide (PubChem CID 135616997) has the molecular formula C21H15ClN4O5 and a molecular weight of 438.83 g/mol. Its IUPAC name is 3-[(3-chlorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-[(3-chlorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
PubChem CID135616997
Molecular FormulaC21H15ClN4O5
Molecular Weight438.83 g/mol
Exact Mass438.07
IUPAC Name3-[(3-chlorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C21H15ClN4O5/c22-16-5-1-3-13(9-16)20(28)24-17-6-2-4-14(10-17)21(29)25-23-12-15-11-18(26(30)31)7-8-19(15)27/h1-12,27H,(H,24,28)(H,25,29)/b23-12+
InChIKeyXGYMJVFWAURNHR-FSJBWODESA-N
XLogP3.97
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.83
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 3-[(3-chlorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 3-[(3-chlorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide (CID 135616997) is 3-[(3-chlorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-[(3-chlorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 3-[(3-chlorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide is O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cccc(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-[(3-chlorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
The InChIKey is XGYMJVFWAURNHR-FSJBWODESA-N. The full InChI is InChI=1S/C21H15ClN4O5/c22-16-5-1-3-13(9-16)20(28)24-17-6-2-4-14(10-17)21(29)25-23-12-15-11-18(26(30)31)7-8-19(15)27/h1-12,27H,(H,24,28)(H,25,29)/b23-12+.
What are the key properties of 3-[(3-chlorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
3-[(3-chlorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide has a molecular weight of 438.83 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 135616997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).