1-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine

C21H17BrN2O4 — CID 126206905

IUPAC1-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
SMILESCOc1ccc(/N=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)cc1
InChIInChI=1S/C21H17BrN2O4/c1-27-19-9-5-17(6-10-19)23-13-16-4-11-21(20(22)12-16)28-14-15-2-7-18(8-3-15)24(25)26/h2-13H,14H2,1H3/b23-13+
InChIKeyJRRFKKSKWQPWTD-YDZHTSKRSA-N
MW441.28 g/mol
LogP5.70
Rot. Bonds7

About 1-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine

1-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine (PubChem CID 126206905) has the molecular formula C21H17BrN2O4 and a molecular weight of 441.28 g/mol. Its IUPAC name is 1-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine.

Molecular Properties

Compound Name1-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
PubChem CID126206905
Molecular FormulaC21H17BrN2O4
Molecular Weight441.28 g/mol
Exact Mass440.04
IUPAC Name1-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
SMILESCOc1ccc(/N=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)cc1
InChIInChI=1S/C21H17BrN2O4/c1-27-19-9-5-17(6-10-19)23-13-16-4-11-21(20(22)12-16)28-14-15-2-7-18(8-3-15)24(25)26/h2-13H,14H2,1H3/b23-13+
InChIKeyJRRFKKSKWQPWTD-YDZHTSKRSA-N
XLogP5.70
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.28
LogP ≤ 55.70
H-Bond Donors ≤ 50
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

1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
CID 126216053
1-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
CID 126208356
N-[(E)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 133171038
1-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)methanimine
CID 126218213
1-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-ethylphenyl)methanimine
CID 126205917
1-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)methanimine
CID 126221363
1-[4-[(4-nitrophenyl)methoxy]phenyl]-N-phenylmethanimine
CID 126218574
(NE)-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 6898086
2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 28880484
2-[(5E)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126246483
1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126220246
methyl N-[(Z)-[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]carbamate
CID 9143032

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine?
The IUPAC name of 1-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine (CID 126206905) is 1-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine.
What is the SMILES notation for 1-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine?
The canonical SMILES for 1-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine is COc1ccc(/N=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)cc1.
What is the InChIKey of 1-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine?
The InChIKey is JRRFKKSKWQPWTD-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H17BrN2O4/c1-27-19-9-5-17(6-10-19)23-13-16-4-11-21(20(22)12-16)28-14-15-2-7-18(8-3-15)24(25)26/h2-13H,14H2,1H3/b23-13+.
What are the key properties of 1-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine?
1-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine has a molecular weight of 441.28 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine is sourced from PubChem (CID 126206905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).