2-bromo-4-[(2-methyl-3-nitrophenyl)iminomethyl]phenol

C14H11BrN2O3 — CID 831223

IUPAC2-bromo-4-[(2-methyl-3-nitrophenyl)iminomethyl]phenol
SMILESCc1c(/N=C/c2ccc(O)c(Br)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H11BrN2O3/c1-9-12(3-2-4-13(9)17(19)20)16-8-10-5-6-14(18)11(15)7-10/h2-8,18H,1H3/b16-8+
InChIKeyPDQKXFPWLJRQCN-LZYBPNLTSA-N
MW335.16 g/mol
LogP4.12
Rot. Bonds3

About 2-bromo-4-[(2-methyl-3-nitrophenyl)iminomethyl]phenol

2-bromo-4-[(2-methyl-3-nitrophenyl)iminomethyl]phenol (PubChem CID 831223) has the molecular formula C14H11BrN2O3 and a molecular weight of 335.16 g/mol. Its IUPAC name is 2-bromo-4-[(2-methyl-3-nitrophenyl)iminomethyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[(2-methyl-3-nitrophenyl)iminomethyl]phenol
PubChem CID831223
Molecular FormulaC14H11BrN2O3
Molecular Weight335.16 g/mol
Exact Mass334.00
IUPAC Name2-bromo-4-[(2-methyl-3-nitrophenyl)iminomethyl]phenol
SMILESCc1c(/N=C/c2ccc(O)c(Br)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H11BrN2O3/c1-9-12(3-2-4-13(9)17(19)20)16-8-10-5-6-14(18)11(15)7-10/h2-8,18H,1H3/b16-8+
InChIKeyPDQKXFPWLJRQCN-LZYBPNLTSA-N
XLogP4.12
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Bromofenoxim
CID 86287521
2,6-Dibromo-4-[(2,4-dinitrophenoxy)iminomethyl]phenol
CID 25763
Alpha-(3-nitrophenylimino)-ortho-cresol
CID 292413
2,4-Dibromo-6-{(E)-[(2-hydroxy-5-nitrophenyl)imino]methyl}phenol
CID 4020983
Alpha-(5-nitro-O-tolylimino)-O-cresol
CID 794593
Alpha-(3-nitrophenylimino)-P-cresol
CID 383396
Alpha-(3-nitro-P-tolylimino)-O-cresol
CID 4109351
4-bromo-2-{(E)-[(2-fluoro-5-nitrophenyl)imino]methyl}phenol
CID 707848
2,6-dibromo-4-[(E)-2-(2-nitrophenyl)ethenyl]phenol
CID 45258036
2-[(2-Amino-5-nitrophenyl)iminomethyl]-4-bromophenol
CID 136745167
2-[(E)-[(4-Bromo-3-nitrophenyl)methylidene]amino]-4-methylphenol
CID 4067765
3-[(2-Methyl-5-nitro-phenylimino)-methyl]-phenol
CID 620584

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(2-methyl-3-nitrophenyl)iminomethyl]phenol?
The IUPAC name of 2-bromo-4-[(2-methyl-3-nitrophenyl)iminomethyl]phenol (CID 831223) is 2-bromo-4-[(2-methyl-3-nitrophenyl)iminomethyl]phenol.
What is the SMILES notation for 2-bromo-4-[(2-methyl-3-nitrophenyl)iminomethyl]phenol?
The canonical SMILES for 2-bromo-4-[(2-methyl-3-nitrophenyl)iminomethyl]phenol is Cc1c(/N=C/c2ccc(O)c(Br)c2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-4-[(2-methyl-3-nitrophenyl)iminomethyl]phenol?
The InChIKey is PDQKXFPWLJRQCN-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H11BrN2O3/c1-9-12(3-2-4-13(9)17(19)20)16-8-10-5-6-14(18)11(15)7-10/h2-8,18H,1H3/b16-8+.
What are the key properties of 2-bromo-4-[(2-methyl-3-nitrophenyl)iminomethyl]phenol?
2-bromo-4-[(2-methyl-3-nitrophenyl)iminomethyl]phenol has a molecular weight of 335.16 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(2-methyl-3-nitrophenyl)iminomethyl]phenol is sourced from PubChem (CID 831223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).