4-[(3,4-dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one

C16H17Cl2NO2 — CID 876259

IUPAC4-[(3,4-dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one
SMILESO=C1C=C(NCc2ccc(Cl)c(Cl)c2)C2(CCCCC2)O1
InChIInChI=1S/C16H17Cl2NO2/c17-12-5-4-11(8-13(12)18)10-19-14-9-15(20)21-16(14)6-2-1-3-7-16/h4-5,8-9,19H,1-3,6-7,10H2
InChIKeyHWTNHKCXYMDSPI-UHFFFAOYSA-N
MW326.22 g/mol
LogP4.23
Rot. Bonds3

About 4-[(3,4-dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one

4-[(3,4-dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 876259) has the molecular formula C16H17Cl2NO2 and a molecular weight of 326.22 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID876259
Molecular FormulaC16H17Cl2NO2
Molecular Weight326.22 g/mol
Exact Mass325.06
IUPAC Name4-[(3,4-dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one
SMILESO=C1C=C(NCc2ccc(Cl)c(Cl)c2)C2(CCCCC2)O1
InChIInChI=1S/C16H17Cl2NO2/c17-12-5-4-11(8-13(12)18)10-19-14-9-15(20)21-16(14)6-2-1-3-7-16/h4-5,8-9,19H,1-3,6-7,10H2
InChIKeyHWTNHKCXYMDSPI-UHFFFAOYSA-N
XLogP4.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Benzylamino)-1-oxaspiro[4.5]dec-3-en-2-one
CID 684171
4-[(2,4-Dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one
CID 3403589
4-[2-(4-Chloro-phenyl)-ethylamino]-1-oxa-spiro[4.5]dec-3-en-2-one
CID 586800
4-[(4-Chlorophenyl)methyl-methylamino]-1-oxaspiro[4.5]dec-3-en-2-one
CID 138977287
3-[(4-chlorophenyl)methylamino]-2H-furan-5-one
CID 10585201
(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-phenyl-1,3-oxazolidin-5-one
CID 70468568
methyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate
CID 163388141
ethyl (Z)-3-(3,4-dichlorophenyl)-3-(methylamino)prop-2-enoate
CID 163388180
ethyl (Z)-3-(3,4-dichlorophenyl)-3-(ethylamino)prop-2-enoate
CID 168932886
Tert-butyl 2-(3,4-dichlorophenyl)-1-ethyl-5,6-dimethyl-4-oxopyridine-3-carboxylate
CID 170973803
ethyl (Z)-3-(3,4-dichlorophenyl)-3-(methylamino)prop-2-enoate
CID 175774568

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 4-[(3,4-dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one (CID 876259) is 4-[(3,4-dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one is O=C1C=C(NCc2ccc(Cl)c(Cl)c2)C2(CCCCC2)O1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is HWTNHKCXYMDSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO2/c17-12-5-4-11(8-13(12)18)10-19-14-9-15(20)21-16(14)6-2-1-3-7-16/h4-5,8-9,19H,1-3,6-7,10H2.
What are the key properties of 4-[(3,4-dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one?
4-[(3,4-dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 326.22 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 876259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).