7-[(2-chloro-4-cyanophenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C15H15ClN2O2 — CID 102669024

IUPAC7-[(2-chloro-4-cyanophenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESN#Cc1ccc(CN2C3CCC2C(C(=O)O)C3)c(Cl)c1
InChIInChI=1S/C15H15ClN2O2/c16-13-5-9(7-17)1-2-10(13)8-18-11-3-4-14(18)12(6-11)15(19)20/h1-2,5,11-12,14H,3-4,6,8H2,(H,19,20)
InChIKeySCWOIVYRVMXTJU-UHFFFAOYSA-N
MW290.75 g/mol
LogP2.65
Rot. Bonds3

About 7-[(2-chloro-4-cyanophenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-[(2-chloro-4-cyanophenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 102669024) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is 7-[(2-chloro-4-cyanophenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-[(2-chloro-4-cyanophenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID102669024
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC Name7-[(2-chloro-4-cyanophenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESN#Cc1ccc(CN2C3CCC2C(C(=O)O)C3)c(Cl)c1
InChIInChI=1S/C15H15ClN2O2/c16-13-5-9(7-17)1-2-10(13)8-18-11-3-4-14(18)12(6-11)15(19)20/h1-2,5,11-12,14H,3-4,6,8H2,(H,19,20)
InChIKeySCWOIVYRVMXTJU-UHFFFAOYSA-N
XLogP2.65
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-[(2-chloro-4-cyanophenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

3-chloro-4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 102665585
3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile
CID 106669441
2-(2-chloro-4-cyanoanilino)cyclobutane-1-carboxylic acid
CID 107808920
2-[4-[(2-chloro-4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 102668978
7-[(4-bromo-3-methylphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 66479121
methyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrolidine-3-carboxylate
CID 102669654
3-chloro-4-[(2,3-dimethylpiperidin-1-yl)methyl]benzonitrile
CID 113425611
ethyl 1-[(2-chloro-4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 102665273
N-[(2-chloro-4-cyanophenyl)methyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 171622010
3-chloro-4-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 571813
7-[(3-bromo-5-fluorophenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79702103
3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile
CID 102665276

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-4-cyanophenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-[(2-chloro-4-cyanophenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 102669024) is 7-[(2-chloro-4-cyanophenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-[(2-chloro-4-cyanophenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-[(2-chloro-4-cyanophenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is N#Cc1ccc(CN2C3CCC2C(C(=O)O)C3)c(Cl)c1.
What is the InChIKey of 7-[(2-chloro-4-cyanophenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is SCWOIVYRVMXTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c16-13-5-9(7-17)1-2-10(13)8-18-11-3-4-14(18)12(6-11)15(19)20/h1-2,5,11-12,14H,3-4,6,8H2,(H,19,20).
What are the key properties of 7-[(2-chloro-4-cyanophenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-[(2-chloro-4-cyanophenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 290.75 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-4-cyanophenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 102669024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).