1-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(2-methylphenyl)methanimine

C21H16ClN3O6 — CID 126218866

IUPAC1-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(2-methylphenyl)methanimine
SMILESCOc1cc(/C=N/c2ccccc2C)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C21H16ClN3O6/c1-13-5-3-4-6-17(13)23-12-14-9-16(22)21(20(10-14)30-2)31-19-8-7-15(24(26)27)11-18(19)25(28)29/h3-12H,1-2H3/b23-12+
InChIKeyRKGFBUHHRKBCRN-FSJBWODESA-N
MW441.83 g/mol
LogP6.02
Rot. Bonds7

About 1-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(2-methylphenyl)methanimine

1-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(2-methylphenyl)methanimine (PubChem CID 126218866) has the molecular formula C21H16ClN3O6 and a molecular weight of 441.83 g/mol. Its IUPAC name is 1-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(2-methylphenyl)methanimine.

Molecular Properties

Compound Name1-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(2-methylphenyl)methanimine
PubChem CID126218866
Molecular FormulaC21H16ClN3O6
Molecular Weight441.83 g/mol
Exact Mass441.07
IUPAC Name1-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(2-methylphenyl)methanimine
SMILESCOc1cc(/C=N/c2ccccc2C)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C21H16ClN3O6/c1-13-5-3-4-6-17(13)23-12-14-9-16(22)21(20(10-14)30-2)31-19-8-7-15(24(26)27)11-18(19)25(28)29/h3-12H,1-2H3/b23-12+
InChIKeyRKGFBUHHRKBCRN-FSJBWODESA-N
XLogP6.02
TPSA117.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.83
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(3-chloro-2-methylphenyl)methanimine
CID 126220358
1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(2-methylphenyl)methanimine
CID 126216677
1-[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]-N-(2,4-dimethylphenyl)methanimine
CID 126218076
1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(2,4-dimethylphenyl)methanimine
CID 126221072
1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126218592
1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine
CID 126206396
N-[2-chloro-4-[[3-chloro-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]methyl]phenyl]-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methanimine
CID 5199385
1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(3-chloro-2-methylphenyl)methanimine
CID 126217645
N-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126318487
N-(5-chloro-2-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine
CID 126209083
(NZ)-N-[[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]methylidene]hydroxylamine
CID 126091675
N-(3-chloro-4-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine
CID 126220781

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(2-methylphenyl)methanimine?
The IUPAC name of 1-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(2-methylphenyl)methanimine (CID 126218866) is 1-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(2-methylphenyl)methanimine.
What is the SMILES notation for 1-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(2-methylphenyl)methanimine?
The canonical SMILES for 1-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(2-methylphenyl)methanimine is COc1cc(/C=N/c2ccccc2C)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(2-methylphenyl)methanimine?
The InChIKey is RKGFBUHHRKBCRN-FSJBWODESA-N. The full InChI is InChI=1S/C21H16ClN3O6/c1-13-5-3-4-6-17(13)23-12-14-9-16(22)21(20(10-14)30-2)31-19-8-7-15(24(26)27)11-18(19)25(28)29/h3-12H,1-2H3/b23-12+.
What are the key properties of 1-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(2-methylphenyl)methanimine?
1-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(2-methylphenyl)methanimine has a molecular weight of 441.83 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(2-methylphenyl)methanimine is sourced from PubChem (CID 126218866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).