N-(3-chloro-2-methylphenyl)-1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methanimine

C21H15Br2ClN2O3 — CID 126223873

IUPACN-(3-chloro-2-methylphenyl)-1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methanimine
SMILESCc1c(Cl)cccc1/N=C/c1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1
InChIInChI=1S/C21H15Br2ClN2O3/c1-13-19(24)3-2-4-20(13)25-11-15-9-17(22)21(18(23)10-15)29-12-14-5-7-16(8-6-14)26(27)28/h2-11H,12H2,1H3/b25-11+
InChIKeyRJHQAFRJHDWQHS-OPEKNORGSA-N
MW538.62 g/mol
LogP7.41
Rot. Bonds6

About N-(3-chloro-2-methylphenyl)-1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methanimine

N-(3-chloro-2-methylphenyl)-1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methanimine (PubChem CID 126223873) has the molecular formula C21H15Br2ClN2O3 and a molecular weight of 538.62 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methanimine.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methanimine
PubChem CID126223873
Molecular FormulaC21H15Br2ClN2O3
Molecular Weight538.62 g/mol
Exact Mass535.91
IUPAC NameN-(3-chloro-2-methylphenyl)-1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methanimine
SMILESCc1c(Cl)cccc1/N=C/c1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1
InChIInChI=1S/C21H15Br2ClN2O3/c1-13-19(24)3-2-4-20(13)25-11-15-9-17(22)21(18(23)10-15)29-12-14-5-7-16(8-6-14)26(27)28/h2-11H,12H2,1H3/b25-11+
InChIKeyRJHQAFRJHDWQHS-OPEKNORGSA-N
XLogP7.41
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.62
LogP ≤ 57.41
H-Bond Donors ≤ 50
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

N-(3-chloro-2-methylphenyl)-1-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methanimine
CID 126208858
N-(3-chloro-2-methylphenyl)-1-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methanimine
CID 126219344
1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(3-chloro-2-methylphenyl)methanimine
CID 126217645
1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
CID 126216053
N-(3-chloro-2-methylphenyl)-1-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methanimine
CID 126219288
1-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylphenyl)methanimine
CID 126217209
1-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(2-methylphenyl)methanimine
CID 126220285
1-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 126376280
1-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
CID 126208356
N-[(E)-[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine
CID 124556865
1-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(3-chloro-2-methylphenyl)methanimine
CID 126220358
N-(3-chloro-2-methylphenyl)-1-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methanimine
CID 126221318

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methanimine?
The IUPAC name of N-(3-chloro-2-methylphenyl)-1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methanimine (CID 126223873) is N-(3-chloro-2-methylphenyl)-1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methanimine.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methanimine?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methanimine is Cc1c(Cl)cccc1/N=C/c1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methanimine?
The InChIKey is RJHQAFRJHDWQHS-OPEKNORGSA-N. The full InChI is InChI=1S/C21H15Br2ClN2O3/c1-13-19(24)3-2-4-20(13)25-11-15-9-17(22)21(18(23)10-15)29-12-14-5-7-16(8-6-14)26(27)28/h2-11H,12H2,1H3/b25-11+.
What are the key properties of N-(3-chloro-2-methylphenyl)-1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methanimine?
N-(3-chloro-2-methylphenyl)-1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methanimine has a molecular weight of 538.62 g/mol, XLogP of 7.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methanimine is sourced from PubChem (CID 126223873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).