3-(3,5-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid

C13H13Cl2NO2 — CID 146382299

IUPAC3-(3,5-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESO=C(O)C1C2CCN(c3cc(Cl)cc(Cl)c3)CC21
InChIInChI=1S/C13H13Cl2NO2/c14-7-3-8(15)5-9(4-7)16-2-1-10-11(6-16)12(10)13(17)18/h3-5,10-12H,1-2,6H2,(H,17,18)
InChIKeyIDHPTJJALRUSLZ-UHFFFAOYSA-N
MW286.16 g/mol
LogP3.15
Rot. Bonds2

About 3-(3,5-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid

3-(3,5-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid (PubChem CID 146382299) has the molecular formula C13H13Cl2NO2 and a molecular weight of 286.16 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
PubChem CID146382299
Molecular FormulaC13H13Cl2NO2
Molecular Weight286.16 g/mol
Exact Mass285.03
IUPAC Name3-(3,5-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESO=C(O)C1C2CCN(c3cc(Cl)cc(Cl)c3)CC21
InChIInChI=1S/C13H13Cl2NO2/c14-7-3-8(15)5-9(4-7)16-2-1-10-11(6-16)12(10)13(17)18/h3-5,10-12H,1-2,6H2,(H,17,18)
InChIKeyIDHPTJJALRUSLZ-UHFFFAOYSA-N
XLogP3.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-dichlorophenyl)pyrrolidine-3-carboxamide
CID 117008210
(1R,6S,7S)-3-(4-methylsulfonylphenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 166254242
1-(3,5-dichlorophenyl)-N-methylpyrrolidin-3-amine
CID 60862129
1-(3,5-dichlorophenyl)-4-methylpiperidine
CID 157277314
N-[[1-(3,5-dichlorophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 62513027
(1R,4S)-bicyclo[2.1.0]pentane-5-carboxylic acid
CID 55300069
(1S,2S,5S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid
CID 98557571
1-[(3,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
CID 65071689
3-butyl-1-(3,5-dichlorophenyl)piperidin-4-amine;hydrochloride
CID 11551791
5-[1-(3,5-dichlorophenyl)piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid
CID 155250263
N-(3,5-dichlorophenyl)-1-phenylpiperidine-4-carboxamide
CID 17152302
1-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone
CID 126559698

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The IUPAC name of 3-(3,5-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid (CID 146382299) is 3-(3,5-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The canonical SMILES for 3-(3,5-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid is O=C(O)C1C2CCN(c3cc(Cl)cc(Cl)c3)CC21.
What is the InChIKey of 3-(3,5-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The InChIKey is IDHPTJJALRUSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO2/c14-7-3-8(15)5-9(4-7)16-2-1-10-11(6-16)12(10)13(17)18/h3-5,10-12H,1-2,6H2,(H,17,18).
What are the key properties of 3-(3,5-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
3-(3,5-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid has a molecular weight of 286.16 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid is sourced from PubChem (CID 146382299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).