1-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid

C16H14Cl2N2O2 — CID 59451829

IUPAC1-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3ccc(Cl)c(Cl)c3)nc2)C1
InChIInChI=1S/C16H14Cl2N2O2/c17-13-3-2-11(5-14(13)18)15-4-1-10(6-19-15)7-20-8-12(9-20)16(21)22/h1-6,12H,7-9H2,(H,21,22)
InChIKeyJNFSHVFCMRGFGY-UHFFFAOYSA-N
MW337.21 g/mol
LogP3.57
Rot. Bonds4

About 1-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid

1-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid (PubChem CID 59451829) has the molecular formula C16H14Cl2N2O2 and a molecular weight of 337.21 g/mol. Its IUPAC name is 1-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid
PubChem CID59451829
Molecular FormulaC16H14Cl2N2O2
Molecular Weight337.21 g/mol
Exact Mass336.04
IUPAC Name1-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3ccc(Cl)c(Cl)c3)nc2)C1
InChIInChI=1S/C16H14Cl2N2O2/c17-13-3-2-11(5-14(13)18)15-4-1-10(6-19-15)7-20-8-12(9-20)16(21)22/h1-6,12H,7-9H2,(H,21,22)
InChIKeyJNFSHVFCMRGFGY-UHFFFAOYSA-N
XLogP3.57
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid (CID 59451829) is 1-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3ccc(Cl)c(Cl)c3)nc2)C1.
What is the InChIKey of 1-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is JNFSHVFCMRGFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O2/c17-13-3-2-11(5-14(13)18)15-4-1-10(6-19-15)7-20-8-12(9-20)16(21)22/h1-6,12H,7-9H2,(H,21,22).
What are the key properties of 1-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid?
1-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 337.21 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 59451829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).