N-(2,4-dichlorophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide

C17H14Cl2N4O5 — CID 135560331

IUPACN-(2,4-dichlorophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1ccc(Cl)cc1Cl)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C17H14Cl2N4O5/c18-11-1-3-14(13(19)8-11)21-16(25)5-6-17(26)22-20-9-10-7-12(23(27)28)2-4-15(10)24/h1-4,7-9,24H,5-6H2,(H,21,25)(H,22,26)/b20-9+
InChIKeyNFQXCGAAKGQHAW-AWQFTUOYSA-N
MW425.23 g/mol
LogP3.48
Rot. Bonds7

About N-(2,4-dichlorophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide

N-(2,4-dichlorophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide (PubChem CID 135560331) has the molecular formula C17H14Cl2N4O5 and a molecular weight of 425.23 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide
PubChem CID135560331
Molecular FormulaC17H14Cl2N4O5
Molecular Weight425.23 g/mol
Exact Mass424.03
IUPAC NameN-(2,4-dichlorophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1ccc(Cl)cc1Cl)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C17H14Cl2N4O5/c18-11-1-3-14(13(19)8-11)21-16(25)5-6-17(26)22-20-9-10-7-12(23(27)28)2-4-15(10)24/h1-4,7-9,24H,5-6H2,(H,21,25)(H,22,26)/b20-9+
InChIKeyNFQXCGAAKGQHAW-AWQFTUOYSA-N
XLogP3.48
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.23
LogP ≤ 53.48
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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Related Compounds

2-(2,4-dichlorophenoxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135827964
N-(3-bromophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide
CID 135420190
N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(3-methylphenyl)butanediamide
CID 4029850
N-(2,5-dichlorophenyl)-N'-[(Z)-(4-nitrophenyl)methylideneamino]butanediamide
CID 6089933
2-(2,4-dichloro-6-nitrophenoxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135419524
2-cyano-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135715830
N-(3-bromophenyl)-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pentanediamide
CID 135796257
4-nitro-2-[(E)-[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]phenol
CID 135514277
N-[(2-chloro-5-nitrophenyl)methylideneamino]hexanamide
CID 4955557
N-(2,5-dichlorophenyl)-N'-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide
CID 135567726
N-(2,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide
CID 135560328
2-(4-ethylphenyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 137180707

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide?
The IUPAC name of N-(2,4-dichlorophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide (CID 135560331) is N-(2,4-dichlorophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide is O=C(CCC(=O)Nc1ccc(Cl)cc1Cl)N/N=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of N-(2,4-dichlorophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide?
The InChIKey is NFQXCGAAKGQHAW-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O5/c18-11-1-3-14(13(19)8-11)21-16(25)5-6-17(26)22-20-9-10-7-12(23(27)28)2-4-15(10)24/h1-4,7-9,24H,5-6H2,(H,21,25)(H,22,26)/b20-9+.
What are the key properties of N-(2,4-dichlorophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide?
N-(2,4-dichlorophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide has a molecular weight of 425.23 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide is sourced from PubChem (CID 135560331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).