5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-chlorobenzoic acid

C22H22ClNO2 — CID 171969656

IUPAC5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-chlorobenzoic acid
SMILESO=C(O)c1cc(C2=CC3CCCC(C2)N3Cc2ccccc2)ccc1Cl
InChIInChI=1S/C22H22ClNO2/c23-21-10-9-16(13-20(21)22(25)26)17-11-18-7-4-8-19(12-17)24(18)14-15-5-2-1-3-6-15/h1-3,5-6,9-11,13,18-19H,4,7-8,12,14H2,(H,25,26)
InChIKeyXPQHDCUICKQAMX-UHFFFAOYSA-N
MW367.88 g/mol
LogP5.25
Rot. Bonds4

About 5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-chlorobenzoic acid

5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-chlorobenzoic acid (PubChem CID 171969656) has the molecular formula C22H22ClNO2 and a molecular weight of 367.88 g/mol. Its IUPAC name is 5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-chlorobenzoic acid
PubChem CID171969656
Molecular FormulaC22H22ClNO2
Molecular Weight367.88 g/mol
Exact Mass367.13
IUPAC Name5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-chlorobenzoic acid
SMILESO=C(O)c1cc(C2=CC3CCCC(C2)N3Cc2ccccc2)ccc1Cl
InChIInChI=1S/C22H22ClNO2/c23-21-10-9-16(13-20(21)22(25)26)17-11-18-7-4-8-19(12-17)24(18)14-15-5-2-1-3-6-15/h1-3,5-6,9-11,13,18-19H,4,7-8,12,14H2,(H,25,26)
InChIKeyXPQHDCUICKQAMX-UHFFFAOYSA-N
XLogP5.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.88
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-chlorobenzoic acid with MolForge

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Related Compounds

1-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]ethanone
CID 171971045
4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)benzamide
CID 171971254
[3-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]methanol
CID 171971550
9-benzyl-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171968666
9-benzyl-3-(2-chloro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971661
5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-1,3-benzoxazole
CID 171970818
9-benzyl-3-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971649
3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide
CID 67101284
8-benzyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene
CID 67175391
2-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-fluorophenyl]acetonitrile
CID 171970037
[3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]methanol
CID 171972827
9-benzyl-3-(4-chloro-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971662

Frequently Asked Questions

What is the IUPAC name of 5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-chlorobenzoic acid?
The IUPAC name of 5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-chlorobenzoic acid (CID 171969656) is 5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-chlorobenzoic acid.
What is the SMILES notation for 5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-chlorobenzoic acid?
The canonical SMILES for 5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-chlorobenzoic acid is O=C(O)c1cc(C2=CC3CCCC(C2)N3Cc2ccccc2)ccc1Cl.
What is the InChIKey of 5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-chlorobenzoic acid?
The InChIKey is XPQHDCUICKQAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO2/c23-21-10-9-16(13-20(21)22(25)26)17-11-18-7-4-8-19(12-17)24(18)14-15-5-2-1-3-6-15/h1-3,5-6,9-11,13,18-19H,4,7-8,12,14H2,(H,25,26).
What are the key properties of 5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-chlorobenzoic acid?
5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-chlorobenzoic acid has a molecular weight of 367.88 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-chlorobenzoic acid is sourced from PubChem (CID 171969656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).