1-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid

C16H15BrN2O2 — CID 104800515

IUPAC1-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc(Br)cn2)c2ccccc21
InChIInChI=1S/C16H15BrN2O2/c17-11-5-6-12(18-9-11)10-19-8-7-14(16(20)21)13-3-1-2-4-15(13)19/h1-6,9,14H,7-8,10H2,(H,20,21)
InChIKeyXKTJJBHGJIDJKF-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.42
Rot. Bonds3

About 1-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid

1-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid (PubChem CID 104800515) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is 1-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid
PubChem CID104800515
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name1-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc(Br)cn2)c2ccccc21
InChIInChI=1S/C16H15BrN2O2/c17-11-5-6-12(18-9-11)10-19-8-7-14(16(20)21)13-3-1-2-4-15(13)19/h1-6,9,14H,7-8,10H2,(H,20,21)
InChIKeyXKTJJBHGJIDJKF-UHFFFAOYSA-N
XLogP3.42
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid (CID 104800515) is 1-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid is O=C(O)C1CCN(Cc2ccc(Br)cn2)c2ccccc21.
What is the InChIKey of 1-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid?
The InChIKey is XKTJJBHGJIDJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c17-11-5-6-12(18-9-11)10-19-8-7-14(16(20)21)13-3-1-2-4-15(13)19/h1-6,9,14H,7-8,10H2,(H,20,21).
What are the key properties of 1-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid?
1-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid has a molecular weight of 347.21 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid is sourced from PubChem (CID 104800515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).