1-(3,4-dichlorophenyl)-3-(2-methylbutan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione

C16H17Cl2NO2 — CID 143403313

IUPAC1-(3,4-dichlorophenyl)-3-(2-methylbutan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCC(C)(C)N1C(=O)C2CC2(c2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C16H17Cl2NO2/c1-4-15(2,3)19-13(20)10-8-16(10,14(19)21)9-5-6-11(17)12(18)7-9/h5-7,10H,4,8H2,1-3H3
InChIKeyKMGBJMQOWZQHER-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.81
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-3-(2-methylbutan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione

1-(3,4-dichlorophenyl)-3-(2-methylbutan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 143403313) has the molecular formula C16H17Cl2NO2 and a molecular weight of 326.22 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(2-methylbutan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(2-methylbutan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID143403313
Molecular FormulaC16H17Cl2NO2
Molecular Weight326.22 g/mol
Exact Mass325.06
IUPAC Name1-(3,4-dichlorophenyl)-3-(2-methylbutan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCC(C)(C)N1C(=O)C2CC2(c2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C16H17Cl2NO2/c1-4-15(2,3)19-13(20)10-8-16(10,14(19)21)9-5-6-11(17)12(18)7-9/h5-7,10H,4,8H2,1-3H3
InChIKeyKMGBJMQOWZQHER-UHFFFAOYSA-N
XLogP3.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(3,4-dichlorophenyl)cyclopropane-1-carboxylic acid
CID 174934692
(1S,5R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-2-one
CID 164674723
1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hexane
CID 159699770
1,2-dichloro-4-[2-(chloromethyl)-1-ethylcyclopropyl]benzene
CID 130646142
1-(3,4-dichlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one
CID 169149806
1,2-dichloro-4-(1-methylcyclopropyl)benzene;ethane;propane
CID 143403247
1-(3,4-dichlorophenyl)-3-ethylcyclopentan-1-amine
CID 64514572
N-[[1-(3,4-dichlorophenyl)cyclopropyl]methyl]-2-methylpropan-2-amine
CID 62594601
ethyl 1-(3,4-dichlorophenyl)-2-oxocyclohexane-1-carboxylate
CID 58954927
5-(3,4-dichlorophenyl)-5-ethyloxolan-2-one
CID 11345954
tert-butyl 3-[1-(3,4-dichlorophenyl)cyclopentyl]-2-oxopyrrolidine-1-carboxylate
CID 76685501
ethyl (1R,4S,5S)-5-(3,4-dichlorophenyl)-2,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-4-carboxylate
CID 91327697

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(2-methylbutan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(2-methylbutan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 143403313) is 1-(3,4-dichlorophenyl)-3-(2-methylbutan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(2-methylbutan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(2-methylbutan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione is CCC(C)(C)N1C(=O)C2CC2(c2ccc(Cl)c(Cl)c2)C1=O.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(2-methylbutan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is KMGBJMQOWZQHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO2/c1-4-15(2,3)19-13(20)10-8-16(10,14(19)21)9-5-6-11(17)12(18)7-9/h5-7,10H,4,8H2,1-3H3.
What are the key properties of 1-(3,4-dichlorophenyl)-3-(2-methylbutan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
1-(3,4-dichlorophenyl)-3-(2-methylbutan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 326.22 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(2-methylbutan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 143403313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).