1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(4-nitrophenyl)methanimine

C17H16Cl2N2O3 — CID 126053218

IUPAC1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(4-nitrophenyl)methanimine
SMILESCC(C)COc1c(Cl)cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C17H16Cl2N2O3/c1-11(2)10-24-17-15(18)7-12(8-16(17)19)9-20-13-3-5-14(6-4-13)21(22)23/h3-9,11H,10H2,1-2H3/b20-9+
InChIKeyMGDBHSRJQPCNMB-AWQFTUOYSA-N
MW367.23 g/mol
LogP5.69
Rot. Bonds6

About 1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(4-nitrophenyl)methanimine

1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(4-nitrophenyl)methanimine (PubChem CID 126053218) has the molecular formula C17H16Cl2N2O3 and a molecular weight of 367.23 g/mol. Its IUPAC name is 1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(4-nitrophenyl)methanimine.

Molecular Properties

Compound Name1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(4-nitrophenyl)methanimine
PubChem CID126053218
Molecular FormulaC17H16Cl2N2O3
Molecular Weight367.23 g/mol
Exact Mass366.05
IUPAC Name1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(4-nitrophenyl)methanimine
SMILESCC(C)COc1c(Cl)cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C17H16Cl2N2O3/c1-11(2)10-24-17-15(18)7-12(8-16(17)19)9-20-13-3-5-14(6-4-13)21(22)23/h3-9,11H,10H2,1-2H3/b20-9+
InChIKeyMGDBHSRJQPCNMB-AWQFTUOYSA-N
XLogP5.69
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.23
LogP ≤ 55.69
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

2-[2,6-dichloro-4-[(4-nitrophenyl)iminomethyl]phenoxy]acetamide
CID 126225216
1-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
CID 126208356
2-[2-chloro-6-ethoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]acetamide
CID 126232825
[2,6-dichloro-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate
CID 126072907
2-[2-chloro-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126051170
N-(3-chloro-2-methylphenyl)-1-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methanimine
CID 126208858
N-(3-chloro-4-methylphenyl)-1-(4-nitrophenyl)methanimine
CID 690795
N-(3-chloro-4-methoxyphenyl)-1-(4-nitrophenyl)methanimine
CID 964364
1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
CID 126216053
N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-N-methylmethanamine
CID 110507434
1-(2,6-dichloro-4-nitrophenoxy)propan-2-ol
CID 65278078
(E)-2-cyano-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126048352

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(4-nitrophenyl)methanimine?
The IUPAC name of 1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(4-nitrophenyl)methanimine (CID 126053218) is 1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(4-nitrophenyl)methanimine.
What is the SMILES notation for 1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(4-nitrophenyl)methanimine?
The canonical SMILES for 1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(4-nitrophenyl)methanimine is CC(C)COc1c(Cl)cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc1Cl.
What is the InChIKey of 1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(4-nitrophenyl)methanimine?
The InChIKey is MGDBHSRJQPCNMB-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O3/c1-11(2)10-24-17-15(18)7-12(8-16(17)19)9-20-13-3-5-14(6-4-13)21(22)23/h3-9,11H,10H2,1-2H3/b20-9+.
What are the key properties of 1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(4-nitrophenyl)methanimine?
1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(4-nitrophenyl)methanimine has a molecular weight of 367.23 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(4-nitrophenyl)methanimine is sourced from PubChem (CID 126053218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).