1-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine

C20H14ClN3O5 — CID 126218432

IUPAC1-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
SMILESCc1ccc(/N=C/c2cc(Cl)ccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H14ClN3O5/c1-13-2-5-16(6-3-13)22-12-14-10-15(21)4-8-19(14)29-20-9-7-17(23(25)26)11-18(20)24(27)28/h2-12H,1H3/b22-12+
InChIKeyOTFBJBLYHUJBAV-WSDLNYQXSA-N
MW411.80 g/mol
LogP6.01
Rot. Bonds6

About 1-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine

1-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine (PubChem CID 126218432) has the molecular formula C20H14ClN3O5 and a molecular weight of 411.80 g/mol. Its IUPAC name is 1-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine.

Molecular Properties

Compound Name1-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
PubChem CID126218432
Molecular FormulaC20H14ClN3O5
Molecular Weight411.80 g/mol
Exact Mass411.06
IUPAC Name1-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
SMILESCc1ccc(/N=C/c2cc(Cl)ccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H14ClN3O5/c1-13-2-5-16(6-3-13)22-12-14-10-15(21)4-8-19(14)29-20-9-7-17(23(25)26)11-18(20)24(27)28/h2-12H,1H3/b22-12+
InChIKeyOTFBJBLYHUJBAV-WSDLNYQXSA-N
XLogP6.01
TPSA107.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.80
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126220246
1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126209921
2-[4-chloro-2-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126232497
1-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene
CID 9111258
1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine
CID 126206232
5-chloro-2-(2-methyl-4-nitrophenoxy)benzaldehyde
CID 114844980
1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126218592
1-[2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)methanimine
CID 126215266
1-(2-chloro-5-nitrophenyl)-N-(4-chlorophenyl)methanimine
CID 792217
N-(5-chloro-2-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine
CID 126209083
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
(Z)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126097214

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine?
The IUPAC name of 1-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine (CID 126218432) is 1-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine.
What is the SMILES notation for 1-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine?
The canonical SMILES for 1-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine is Cc1ccc(/N=C/c2cc(Cl)ccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine?
The InChIKey is OTFBJBLYHUJBAV-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H14ClN3O5/c1-13-2-5-16(6-3-13)22-12-14-10-15(21)4-8-19(14)29-20-9-7-17(23(25)26)11-18(20)24(27)28/h2-12H,1H3/b22-12+.
What are the key properties of 1-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine?
1-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine has a molecular weight of 411.80 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine is sourced from PubChem (CID 126218432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).