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

C20H14ClN3O5 — CID 126220781

IUPACN-(3-chloro-4-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine
SMILESCc1ccc(/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C20H14ClN3O5/c1-13-2-5-15(10-18(13)21)22-12-14-3-7-17(8-4-14)29-20-9-6-16(23(25)26)11-19(20)24(27)28/h2-12H,1H3/b22-12+
InChIKeyYIGGGSDDJJOPHY-WSDLNYQXSA-N
MW411.80 g/mol
LogP6.01
Rot. Bonds6

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

N-(3-chloro-4-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine (PubChem CID 126220781) has the molecular formula C20H14ClN3O5 and a molecular weight of 411.80 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine
PubChem CID126220781
Molecular FormulaC20H14ClN3O5
Molecular Weight411.80 g/mol
Exact Mass411.06
IUPAC NameN-(3-chloro-4-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine
SMILESCc1ccc(/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C20H14ClN3O5/c1-13-2-5-15(10-18(13)21)22-12-14-3-7-17(8-4-14)29-20-9-6-16(23(25)26)11-19(20)24(27)28/h2-12H,1H3/b22-12+
InChIKeyYIGGGSDDJJOPHY-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

N-(5-chloro-2-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine
CID 126209083
N-(3-chloro-4-methylphenyl)-1-(4-nitrophenyl)methanimine
CID 690795
1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126218592
1-[4-(2,4-dinitrophenoxy)phenyl]-N-(3,4,5-trimethoxyphenyl)methanimine
CID 35269252
N-(3-chloro-4-methylphenyl)-1-[2-(2,4-dinitrophenoxy)naphthalen-1-yl]methanimine
CID 126225989
1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126217525
N-(3-chloro-4-methoxyphenyl)-1-(4-nitrophenyl)methanimine
CID 964364
N-(3-chloro-4-methylphenyl)-1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine
CID 126207679
4-[(3-chloro-4-methylphenyl)iminomethyl]-2-nitrophenol
CID 137100120
1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(2,4-dimethylphenyl)methanimine
CID 126221072
2-chloro-4-(2-fluoro-4-nitrophenoxy)-1-methylbenzene
CID 154939680
1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126220246

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine?
The IUPAC name of N-(3-chloro-4-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine (CID 126220781) is N-(3-chloro-4-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine is Cc1ccc(/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine?
The InChIKey is YIGGGSDDJJOPHY-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H14ClN3O5/c1-13-2-5-15(10-18(13)21)22-12-14-3-7-17(8-4-14)29-20-9-6-16(23(25)26)11-19(20)24(27)28/h2-12H,1H3/b22-12+.
What are the key properties of N-(3-chloro-4-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine?
N-(3-chloro-4-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]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 N-(3-chloro-4-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine is sourced from PubChem (CID 126220781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).