2-bromo-6-[(2,6-dimethylquinolin-5-yl)iminomethyl]-4-nitrophenol

C18H14BrN3O3 — CID 135582198

IUPAC2-bromo-6-[(2,6-dimethylquinolin-5-yl)iminomethyl]-4-nitrophenol
SMILESCc1ccc2c(/N=C/c3cc([N+](=O)[O-])cc(Br)c3O)c(C)ccc2n1
InChIInChI=1S/C18H14BrN3O3/c1-10-3-6-16-14(5-4-11(2)21-16)17(10)20-9-12-7-13(22(24)25)8-15(19)18(12)23/h3-9,23H,1-2H3/b20-9+
InChIKeyIOVTWHAHWPTNAW-AWQFTUOYSA-N
MW400.23 g/mol
LogP4.98
Rot. Bonds3

About 2-bromo-6-[(2,6-dimethylquinolin-5-yl)iminomethyl]-4-nitrophenol

2-bromo-6-[(2,6-dimethylquinolin-5-yl)iminomethyl]-4-nitrophenol (PubChem CID 135582198) has the molecular formula C18H14BrN3O3 and a molecular weight of 400.23 g/mol. Its IUPAC name is 2-bromo-6-[(2,6-dimethylquinolin-5-yl)iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-bromo-6-[(2,6-dimethylquinolin-5-yl)iminomethyl]-4-nitrophenol
PubChem CID135582198
Molecular FormulaC18H14BrN3O3
Molecular Weight400.23 g/mol
Exact Mass399.02
IUPAC Name2-bromo-6-[(2,6-dimethylquinolin-5-yl)iminomethyl]-4-nitrophenol
SMILESCc1ccc2c(/N=C/c3cc([N+](=O)[O-])cc(Br)c3O)c(C)ccc2n1
InChIInChI=1S/C18H14BrN3O3/c1-10-3-6-16-14(5-4-11(2)21-16)17(10)20-9-12-7-13(22(24)25)8-15(19)18(12)23/h3-9,23H,1-2H3/b20-9+
InChIKeyIOVTWHAHWPTNAW-AWQFTUOYSA-N
XLogP4.98
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 54.98
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(2,6-dimethylquinolin-5-yl)iminomethyl]-4-nitrophenol?
The IUPAC name of 2-bromo-6-[(2,6-dimethylquinolin-5-yl)iminomethyl]-4-nitrophenol (CID 135582198) is 2-bromo-6-[(2,6-dimethylquinolin-5-yl)iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-bromo-6-[(2,6-dimethylquinolin-5-yl)iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-bromo-6-[(2,6-dimethylquinolin-5-yl)iminomethyl]-4-nitrophenol is Cc1ccc2c(/N=C/c3cc([N+](=O)[O-])cc(Br)c3O)c(C)ccc2n1.
What is the InChIKey of 2-bromo-6-[(2,6-dimethylquinolin-5-yl)iminomethyl]-4-nitrophenol?
The InChIKey is IOVTWHAHWPTNAW-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H14BrN3O3/c1-10-3-6-16-14(5-4-11(2)21-16)17(10)20-9-12-7-13(22(24)25)8-15(19)18(12)23/h3-9,23H,1-2H3/b20-9+.
What are the key properties of 2-bromo-6-[(2,6-dimethylquinolin-5-yl)iminomethyl]-4-nitrophenol?
2-bromo-6-[(2,6-dimethylquinolin-5-yl)iminomethyl]-4-nitrophenol has a molecular weight of 400.23 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(2,6-dimethylquinolin-5-yl)iminomethyl]-4-nitrophenol is sourced from PubChem (CID 135582198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).