4-(3,4-dichlorophenyl)-N-methyl-3,4-dihydro-2H-naphthalen-1-imine oxide

C17H15Cl2NO — CID 11834171

IUPAC4-(3,4-dichlorophenyl)-N-methyl-3,4-dihydro-2H-naphthalen-1-imine oxide
SMILESC/[N+]([O-])=C1\CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C17H15Cl2NO/c1-20(21)17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12H,7,9H2,1H3/b20-17-
InChIKeyCZYYNFHEAXHXGV-JZJYNLBNSA-N
MW320.22 g/mol
LogP4.85
Rot. Bonds1

About 4-(3,4-dichlorophenyl)-N-methyl-3,4-dihydro-2H-naphthalen-1-imine oxide

4-(3,4-dichlorophenyl)-N-methyl-3,4-dihydro-2H-naphthalen-1-imine oxide (PubChem CID 11834171) has the molecular formula C17H15Cl2NO and a molecular weight of 320.22 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-N-methyl-3,4-dihydro-2H-naphthalen-1-imine oxide.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-N-methyl-3,4-dihydro-2H-naphthalen-1-imine oxide
PubChem CID11834171
Molecular FormulaC17H15Cl2NO
Molecular Weight320.22 g/mol
Exact Mass319.05
IUPAC Name4-(3,4-dichlorophenyl)-N-methyl-3,4-dihydro-2H-naphthalen-1-imine oxide
SMILESC/[N+]([O-])=C1\CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C17H15Cl2NO/c1-20(21)17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12H,7,9H2,1H3/b20-17-
InChIKeyCZYYNFHEAXHXGV-JZJYNLBNSA-N
XLogP4.85
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-N-methyl-3,4-dihydro-2H-naphthalen-1-imine oxide?
The IUPAC name of 4-(3,4-dichlorophenyl)-N-methyl-3,4-dihydro-2H-naphthalen-1-imine oxide (CID 11834171) is 4-(3,4-dichlorophenyl)-N-methyl-3,4-dihydro-2H-naphthalen-1-imine oxide.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-N-methyl-3,4-dihydro-2H-naphthalen-1-imine oxide?
The canonical SMILES for 4-(3,4-dichlorophenyl)-N-methyl-3,4-dihydro-2H-naphthalen-1-imine oxide is C/[N+]([O-])=C1\CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21.
What is the InChIKey of 4-(3,4-dichlorophenyl)-N-methyl-3,4-dihydro-2H-naphthalen-1-imine oxide?
The InChIKey is CZYYNFHEAXHXGV-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H15Cl2NO/c1-20(21)17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12H,7,9H2,1H3/b20-17-.
What are the key properties of 4-(3,4-dichlorophenyl)-N-methyl-3,4-dihydro-2H-naphthalen-1-imine oxide?
4-(3,4-dichlorophenyl)-N-methyl-3,4-dihydro-2H-naphthalen-1-imine oxide has a molecular weight of 320.22 g/mol, XLogP of 4.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-N-methyl-3,4-dihydro-2H-naphthalen-1-imine oxide is sourced from PubChem (CID 11834171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).