N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-nitrobenzamide

C14H9Cl2N3O4 — CID 136712211

IUPACN-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
SMILESO=C(N/N=C/c1cc(Cl)c(O)c(Cl)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H9Cl2N3O4/c15-11-4-8(5-12(16)13(11)20)7-17-18-14(21)9-2-1-3-10(6-9)19(22)23/h1-7,20H,(H,18,21)/b17-7+
InChIKeyICDOHZRLKXOJCE-REZTVBANSA-N
MW354.15 g/mol
LogP3.37
Rot. Bonds4

About N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-nitrobenzamide

N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-nitrobenzamide (PubChem CID 136712211) has the molecular formula C14H9Cl2N3O4 and a molecular weight of 354.15 g/mol. Its IUPAC name is N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
PubChem CID136712211
Molecular FormulaC14H9Cl2N3O4
Molecular Weight354.15 g/mol
Exact Mass353.00
IUPAC NameN-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
SMILESO=C(N/N=C/c1cc(Cl)c(O)c(Cl)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H9Cl2N3O4/c15-11-4-8(5-12(16)13(11)20)7-17-18-14(21)9-2-1-3-10(6-9)19(22)23/h1-7,20H,(H,18,21)/b17-7+
InChIKeyICDOHZRLKXOJCE-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_B(215)', '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

N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 135623996
N-[(Z)-(2-chloro-6-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 137058209
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 135504453
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136912782
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-nitrobenzamide
CID 136712209
3-nitro-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 5406628
N-[(E)-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126265636
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-3-nitrobenzamide
CID 6865590
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3983517
4-hydroxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403564
N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitrobenzamide
CID 136663059
N-[(Z)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 137122752

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-nitrobenzamide (CID 136712211) is N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-nitrobenzamide is O=C(N/N=C/c1cc(Cl)c(O)c(Cl)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-nitrobenzamide?
The InChIKey is ICDOHZRLKXOJCE-REZTVBANSA-N. The full InChI is InChI=1S/C14H9Cl2N3O4/c15-11-4-8(5-12(16)13(11)20)7-17-18-14(21)9-2-1-3-10(6-9)19(22)23/h1-7,20H,(H,18,21)/b17-7+.
What are the key properties of N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-nitrobenzamide?
N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-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-4-hydroxyphenyl)methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 136712211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).