N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide

C14H9BrClN3O4 — CID 3472596

IUPACN-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide
SMILESO=C(NN=Cc1cc(Cl)cc(Br)c1O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H9BrClN3O4/c15-11-6-9(16)5-8(13(11)20)7-17-18-14(21)10-3-1-2-4-12(10)19(22)23/h1-7,20H,(H,18,21)
InChIKeyAISSSMWXOWZRFF-UHFFFAOYSA-N
MW398.60 g/mol
LogP3.48
Rot. Bonds4

About N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide

N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide (PubChem CID 3472596) has the molecular formula C14H9BrClN3O4 and a molecular weight of 398.60 g/mol. Its IUPAC name is N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide
PubChem CID3472596
Molecular FormulaC14H9BrClN3O4
Molecular Weight398.60 g/mol
Exact Mass396.95
IUPAC NameN-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide
SMILESO=C(NN=Cc1cc(Cl)cc(Br)c1O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H9BrClN3O4/c15-11-6-9(16)5-8(13(11)20)7-17-18-14(21)10-3-1-2-4-12(10)19(22)23/h1-7,20H,(H,18,21)
InChIKeyAISSSMWXOWZRFF-UHFFFAOYSA-N
XLogP3.48
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.60
LogP ≤ 53.48
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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Related Compounds

N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-methylbenzamide
CID 137069281
2-bromo-N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135579521
N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-nitrobenzamide
CID 137021200
N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2,4-dichlorobenzamide
CID 136904981
N-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]-2-nitrobenzamide
CID 136670478
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-2-hydroxy-3-nitrobenzamide
CID 126092170
2-nitro-N-[(E)-[4-[(E)-[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
CID 6870006
3-chloro-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135784566
2,4-dichloro-N-[(2-nitrophenyl)methylideneamino]benzamide
CID 774246
3,5-dibromo-4-hydroxy-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 137076595
2-chloro-N-[(Z)-(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]benzamide
CID 136749231
N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-methylquinoline-4-carboxamide
CID 135957404

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide?
The IUPAC name of N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide (CID 3472596) is N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide.
What is the SMILES notation for N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide?
The canonical SMILES for N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide is O=C(NN=Cc1cc(Cl)cc(Br)c1O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide?
The InChIKey is AISSSMWXOWZRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClN3O4/c15-11-6-9(16)5-8(13(11)20)7-17-18-14(21)10-3-1-2-4-12(10)19(22)23/h1-7,20H,(H,18,21).
What are the key properties of N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide?
N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide has a molecular weight of 398.60 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-nitrobenzamide is sourced from PubChem (CID 3472596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).