3-chloro-N-[3-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]phenyl]benzamide

C20H13ClN4O6 — CID 135799783

IUPAC3-chloro-N-[3-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]phenyl]benzamide
SMILESO=C(Nc1cccc(/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c1)c1cccc(Cl)c1
InChIInChI=1S/C20H13ClN4O6/c21-14-4-1-3-12(7-14)20(27)23-16-6-2-5-15(9-16)22-11-13-8-17(24(28)29)10-18(19(13)26)25(30)31/h1-11,26H,(H,23,27)/b22-11+
InChIKeyVZUWPACJLYBERS-SSDVNMTOSA-N
MW440.80 g/mol
LogP4.86
Rot. Bonds6

About 3-chloro-N-[3-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]phenyl]benzamide

3-chloro-N-[3-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]phenyl]benzamide (PubChem CID 135799783) has the molecular formula C20H13ClN4O6 and a molecular weight of 440.80 g/mol. Its IUPAC name is 3-chloro-N-[3-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]phenyl]benzamide
PubChem CID135799783
Molecular FormulaC20H13ClN4O6
Molecular Weight440.80 g/mol
Exact Mass440.05
IUPAC Name3-chloro-N-[3-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]phenyl]benzamide
SMILESO=C(Nc1cccc(/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c1)c1cccc(Cl)c1
InChIInChI=1S/C20H13ClN4O6/c21-14-4-1-3-12(7-14)20(27)23-16-6-2-5-15(9-16)22-11-13-8-17(24(28)29)10-18(19(13)26)25(30)31/h1-11,26H,(H,23,27)/b22-11+
InChIKeyVZUWPACJLYBERS-SSDVNMTOSA-N
XLogP4.86
TPSA147.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.80
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

N-[3-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-4-tert-butylbenzamide
CID 3916026
3-chloro-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135784566
2-[(3-benzamidophenyl)iminomethyl]-6-methoxy-4-nitrophenolate
CID 7349348
N-[3-[[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide
CID 136868853
N-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]acetamide
CID 758520
4-chloro-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]benzamide
CID 135579203
3-acetamido-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 171136007
3-chloro-N-[3-[(3-chlorobenzoyl)amino]phenyl]benzamide
CID 1369981
1-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenylurea
CID 135403951
3-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]benzoate
CID 3383614
3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N,N-diethylbenzamide
CID 135758045
4-chloro-2-[(E)-[(3-chlorophenyl)hydrazinylidene]methyl]-6-nitrophenol
CID 135615920

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[3-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]phenyl]benzamide (CID 135799783) is 3-chloro-N-[3-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[3-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[3-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]phenyl]benzamide is O=C(Nc1cccc(/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[3-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]phenyl]benzamide?
The InChIKey is VZUWPACJLYBERS-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H13ClN4O6/c21-14-4-1-3-12(7-14)20(27)23-16-6-2-5-15(9-16)22-11-13-8-17(24(28)29)10-18(19(13)26)25(30)31/h1-11,26H,(H,23,27)/b22-11+.
What are the key properties of 3-chloro-N-[3-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]phenyl]benzamide?
3-chloro-N-[3-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]phenyl]benzamide has a molecular weight of 440.80 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]phenyl]benzamide is sourced from PubChem (CID 135799783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).