2-[(2-amino-5-nitrophenyl)iminomethyl]-4-bromophenol

C13H10BrN3O3 — CID 136745167

IUPAC2-[(2-amino-5-nitrophenyl)iminomethyl]-4-bromophenol
SMILESNc1ccc([N+](=O)[O-])cc1/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C13H10BrN3O3/c14-9-1-4-13(18)8(5-9)7-16-12-6-10(17(19)20)2-3-11(12)15/h1-7,18H,15H2/b16-7+
InChIKeyNNHACBKWMIXBHF-FRKPEAEDSA-N
MW336.15 g/mol
LogP3.40
Rot. Bonds3

About 2-[(2-amino-5-nitrophenyl)iminomethyl]-4-bromophenol

2-[(2-amino-5-nitrophenyl)iminomethyl]-4-bromophenol (PubChem CID 136745167) has the molecular formula C13H10BrN3O3 and a molecular weight of 336.15 g/mol. Its IUPAC name is 2-[(2-amino-5-nitrophenyl)iminomethyl]-4-bromophenol.

Molecular Properties

Compound Name2-[(2-amino-5-nitrophenyl)iminomethyl]-4-bromophenol
PubChem CID136745167
Molecular FormulaC13H10BrN3O3
Molecular Weight336.15 g/mol
Exact Mass334.99
IUPAC Name2-[(2-amino-5-nitrophenyl)iminomethyl]-4-bromophenol
SMILESNc1ccc([N+](=O)[O-])cc1/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C13H10BrN3O3/c14-9-1-4-13(18)8(5-9)7-16-12-6-10(17(19)20)2-3-11(12)15/h1-7,18H,15H2/b16-7+
InChIKeyNNHACBKWMIXBHF-FRKPEAEDSA-N
XLogP3.40
TPSA101.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

Alpha-(3-nitrophenylimino)-ortho-cresol
CID 292413
2-Bromo-4-[({3-nitro-2-methylphenyl}imino)methyl]phenol
CID 831223
2,4-Dibromo-6-{(E)-[(2-hydroxy-5-nitrophenyl)imino]methyl}phenol
CID 4020983
4-bromo-2-{(E)-[(2-fluoro-5-nitrophenyl)imino]methyl}phenol
CID 707848
2-{(1E)-2-[(4-nitrophenyl)amino]-2-azavinyl}-4-bromophenol
CID 135559911
2,4-dibromo-6-[(E)-[(4-nitrophenyl)hydrazono]methyl]phenol
CID 135607403
4-bromo-2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135706749
2-bromo-6-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 137100863
4-Bromo-2-nitro-6-[({4-nitrophenyl}imino)methyl]phenol
CID 3908041
4-Bromo-2-[(E)-{[4-nitro-2-(trifluoromethyl)phenyl]imino}methyl]phenol
CID 139084775
4-Bromo-2-{[2-(5-bromo-2-nitrophenyl)hydrazin-1-ylidene]methyl}-5-fluorophenol
CID 168326468
4-Bromo-2-[(E)-[(2-methyl-3-nitrophenyl)imino]methyl]phenol
CID 680971

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-5-nitrophenyl)iminomethyl]-4-bromophenol?
The IUPAC name of 2-[(2-amino-5-nitrophenyl)iminomethyl]-4-bromophenol (CID 136745167) is 2-[(2-amino-5-nitrophenyl)iminomethyl]-4-bromophenol.
What is the SMILES notation for 2-[(2-amino-5-nitrophenyl)iminomethyl]-4-bromophenol?
The canonical SMILES for 2-[(2-amino-5-nitrophenyl)iminomethyl]-4-bromophenol is Nc1ccc([N+](=O)[O-])cc1/N=C/c1cc(Br)ccc1O.
What is the InChIKey of 2-[(2-amino-5-nitrophenyl)iminomethyl]-4-bromophenol?
The InChIKey is NNHACBKWMIXBHF-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H10BrN3O3/c14-9-1-4-13(18)8(5-9)7-16-12-6-10(17(19)20)2-3-11(12)15/h1-7,18H,15H2/b16-7+.
What are the key properties of 2-[(2-amino-5-nitrophenyl)iminomethyl]-4-bromophenol?
2-[(2-amino-5-nitrophenyl)iminomethyl]-4-bromophenol has a molecular weight of 336.15 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-5-nitrophenyl)iminomethyl]-4-bromophenol is sourced from PubChem (CID 136745167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).