1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine

C21H16Br2N2O4 — CID 126216053

IUPAC1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
SMILESCOc1ccc(/N=C/c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)cc1
InChIInChI=1S/C21H16Br2N2O4/c1-28-18-8-4-16(5-9-18)24-12-15-10-19(22)21(20(23)11-15)29-13-14-2-6-17(7-3-14)25(26)27/h2-12H,13H2,1H3/b24-12+
InChIKeyHVJSPONEJLDAPM-WYMPLXKRSA-N
MW520.18 g/mol
LogP6.46
Rot. Bonds7

About 1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine

1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine (PubChem CID 126216053) has the molecular formula C21H16Br2N2O4 and a molecular weight of 520.18 g/mol. Its IUPAC name is 1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine.

Molecular Properties

Compound Name1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
PubChem CID126216053
Molecular FormulaC21H16Br2N2O4
Molecular Weight520.18 g/mol
Exact Mass517.95
IUPAC Name1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
SMILESCOc1ccc(/N=C/c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)cc1
InChIInChI=1S/C21H16Br2N2O4/c1-28-18-8-4-16(5-9-18)24-12-15-10-19(22)21(20(23)11-15)29-13-14-2-6-17(7-3-14)25(26)27/h2-12H,13H2,1H3/b24-12+
InChIKeyHVJSPONEJLDAPM-WYMPLXKRSA-N
XLogP6.46
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.18
LogP ≤ 56.46
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'}

Analyze 1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
CID 126208356
1-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
CID 126206905
N-(3-chloro-2-methylphenyl)-1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methanimine
CID 126223873
1-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylphenyl)methanimine
CID 126217209
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 124558998
1-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(4-methylphenyl)methanimine
CID 126219299
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 91685310
N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 124537180
1-[4-[(4-nitrophenyl)methoxy]phenyl]-N-phenylmethanimine
CID 126218574
1-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-N-(4-ethoxyphenyl)methanimine
CID 126223204
1-[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
CID 126208407
1-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 126376280

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine?
The IUPAC name of 1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine (CID 126216053) is 1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine.
What is the SMILES notation for 1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine?
The canonical SMILES for 1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine is COc1ccc(/N=C/c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)cc1.
What is the InChIKey of 1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine?
The InChIKey is HVJSPONEJLDAPM-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H16Br2N2O4/c1-28-18-8-4-16(5-9-18)24-12-15-10-19(22)21(20(23)11-15)29-13-14-2-6-17(7-3-14)25(26)27/h2-12H,13H2,1H3/b24-12+.
What are the key properties of 1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine?
1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine has a molecular weight of 520.18 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine is sourced from PubChem (CID 126216053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).