3-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid

C15H19ClN2O2 — CID 79170793

IUPAC3-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid
SMILESCN1C2CCC1CN(c1ccc(C(=O)O)cc1Cl)CC2
InChIInChI=1S/C15H19ClN2O2/c1-17-11-3-4-12(17)9-18(7-6-11)14-5-2-10(15(19)20)8-13(14)16/h2,5,8,11-12H,3-4,6-7,9H2,1H3,(H,19,20)
InChIKeyYJKRKUOQGQQAEH-UHFFFAOYSA-N
MW294.78 g/mol
LogP2.71
Rot. Bonds2

About 3-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid

3-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid (PubChem CID 79170793) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is 3-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid
PubChem CID79170793
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name3-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid
SMILESCN1C2CCC1CN(c1ccc(C(=O)O)cc1Cl)CC2
InChIInChI=1S/C15H19ClN2O2/c1-17-11-3-4-12(17)9-18(7-6-11)14-5-2-10(15(19)20)8-13(14)16/h2,5,8,11-12H,3-4,6-7,9H2,1H3,(H,19,20)
InChIKeyYJKRKUOQGQQAEH-UHFFFAOYSA-N
XLogP2.71
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-tert-butylpyrrolidin-1-yl)-3-chlorobenzoic acid
CID 113417943
3-chloro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid
CID 102965809
4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid
CID 79170933
5-acetyl-2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]benzenesulfonamide
CID 129432536
[5-chloro-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phenyl]methanol
CID 114845724
3-chloro-4-[4-(methylcarbamoyl)piperidin-1-yl]benzoic acid
CID 81151366
2-bromo-3-fluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid
CID 107540379
5-chloro-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pyridine-4-carboxylic acid
CID 114919777
3-chloro-4-piperidin-1-ylbenzoic acid
CID 18956231
4-(azocan-1-yl)-3-chlorobenzoic acid
CID 63088316
3-chloro-4-(2,5-dihydropyrrol-1-yl)benzoic acid
CID 64683147
5-iodo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)aniline
CID 79175056

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid?
The IUPAC name of 3-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid (CID 79170793) is 3-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid.
What is the SMILES notation for 3-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid?
The canonical SMILES for 3-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid is CN1C2CCC1CN(c1ccc(C(=O)O)cc1Cl)CC2.
What is the InChIKey of 3-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid?
The InChIKey is YJKRKUOQGQQAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c1-17-11-3-4-12(17)9-18(7-6-11)14-5-2-10(15(19)20)8-13(14)16/h2,5,8,11-12H,3-4,6-7,9H2,1H3,(H,19,20).
What are the key properties of 3-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid?
3-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid has a molecular weight of 294.78 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid is sourced from PubChem (CID 79170793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).