2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid

C14H9BrN2O5 — CID 3302132

IUPAC2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid
SMILESO=C(O)c1ccccc1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H9BrN2O5/c15-9-5-8(13(18)12(6-9)17(21)22)7-16-11-4-2-1-3-10(11)14(19)20/h1-7,18H,(H,19,20)/b16-7+
InChIKeyUFOLOUVNBLFJQU-FRKPEAEDSA-N
MW365.14 g/mol
LogP3.51
Rot. Bonds4

About 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid

2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid (PubChem CID 3302132) has the molecular formula C14H9BrN2O5 and a molecular weight of 365.14 g/mol. Its IUPAC name is 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid
PubChem CID3302132
Molecular FormulaC14H9BrN2O5
Molecular Weight365.14 g/mol
Exact Mass363.97
IUPAC Name2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid
SMILESO=C(O)c1ccccc1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H9BrN2O5/c15-9-5-8(13(18)12(6-9)17(21)22)7-16-11-4-2-1-3-10(11)14(19)20/h1-7,18H,(H,19,20)/b16-7+
InChIKeyUFOLOUVNBLFJQU-FRKPEAEDSA-N
XLogP3.51
TPSA113.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.14
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzoic acid
CID 5066193
2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoic acid
CID 871301
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135604353
2-bromo-N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135579521
4-bromo-2-nitro-6-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenol
CID 1039893
4-bromo-2-[(2,5-ditert-butylphenyl)iminomethyl]-6-nitrophenol
CID 136913238
3,5-dibromo-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]phenol
CID 3465048
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-methoxybenzamide
CID 135628735
4-chloro-2-[(2-fluorophenyl)iminomethyl]-6-nitrophenol
CID 135595163
4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2,6-ditert-butylphenol
CID 135590064
2-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-4-bromo-6-nitrophenol
CID 2753254
5-bromo-N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-hydroxybenzamide
CID 136863460

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid?
The IUPAC name of 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid (CID 3302132) is 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid.
What is the SMILES notation for 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid?
The canonical SMILES for 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid is O=C(O)c1ccccc1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid?
The InChIKey is UFOLOUVNBLFJQU-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H9BrN2O5/c15-9-5-8(13(18)12(6-9)17(21)22)7-16-11-4-2-1-3-10(11)14(19)20/h1-7,18H,(H,19,20)/b16-7+.
What are the key properties of 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid?
2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid has a molecular weight of 365.14 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid is sourced from PubChem (CID 3302132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).