N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide

C14H9Cl2N3O4 — CID 135495624

IUPACN-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide
SMILESO=C(N/N=C/c1cc(Cl)cc(Cl)c1O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H9Cl2N3O4/c15-9-5-8(13(20)11(16)6-9)7-17-18-14(21)10-3-1-2-4-12(10)19(22)23/h1-7,20H,(H,18,21)/b17-7+
InChIKeyAOHRPTVZGQDJDQ-REZTVBANSA-N
MW354.15 g/mol
LogP3.37
Rot. Bonds4

About N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide

N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide (PubChem CID 135495624) has the molecular formula C14H9Cl2N3O4 and a molecular weight of 354.15 g/mol. Its IUPAC name is N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide
PubChem CID135495624
Molecular FormulaC14H9Cl2N3O4
Molecular Weight354.15 g/mol
Exact Mass353.00
IUPAC NameN-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide
SMILESO=C(N/N=C/c1cc(Cl)cc(Cl)c1O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H9Cl2N3O4/c15-9-5-8(13(20)11(16)6-9)7-17-18-14(21)10-3-1-2-4-12(10)19(22)23/h1-7,20H,(H,18,21)/b17-7+
InChIKeyAOHRPTVZGQDJDQ-REZTVBANSA-N
XLogP3.37
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.15
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide?
The IUPAC name of N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide (CID 135495624) is N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide.
What is the SMILES notation for N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide?
The canonical SMILES for N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide is O=C(N/N=C/c1cc(Cl)cc(Cl)c1O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide?
The InChIKey is AOHRPTVZGQDJDQ-REZTVBANSA-N. The full InChI is InChI=1S/C14H9Cl2N3O4/c15-9-5-8(13(20)11(16)6-9)7-17-18-14(21)10-3-1-2-4-12(10)19(22)23/h1-7,20H,(H,18,21)/b17-7+.
What are the key properties of N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide?
N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide has a molecular weight of 354.15 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide is sourced from PubChem (CID 135495624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).