1-[(5-bromo-2-pyridinyl)methyl]-2-oxocyclohexane-1-carboxylic acid

C13H14BrNO3 — CID 103574974

IUPAC1-[(5-bromo-2-pyridinyl)methyl]-2-oxocyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Br)cn2)CCCCC1=O
InChIInChI=1S/C13H14BrNO3/c14-9-4-5-10(15-8-9)7-13(12(17)18)6-2-1-3-11(13)16/h4-5,8H,1-3,6-7H2,(H,17,18)
InChIKeyMLDVVTQPYSIYER-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.60
Rot. Bonds3

About 1-[(5-bromo-2-pyridinyl)methyl]-2-oxocyclohexane-1-carboxylic acid

1-[(5-bromo-2-pyridinyl)methyl]-2-oxocyclohexane-1-carboxylic acid (PubChem CID 103574974) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 1-[(5-bromo-2-pyridinyl)methyl]-2-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-pyridinyl)methyl]-2-oxocyclohexane-1-carboxylic acid
PubChem CID103574974
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name1-[(5-bromo-2-pyridinyl)methyl]-2-oxocyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Br)cn2)CCCCC1=O
InChIInChI=1S/C13H14BrNO3/c14-9-4-5-10(15-8-9)7-13(12(17)18)6-2-1-3-11(13)16/h4-5,8H,1-3,6-7H2,(H,17,18)
InChIKeyMLDVVTQPYSIYER-UHFFFAOYSA-N
XLogP2.60
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[(5-bromo-2-pyridinyl)methyl]-2-oxocyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(5-bromo-2-pyridinyl)methyl]cycloheptane-1-carboxylic acid
CID 113456057
2-[(5-bromo-2-pyridinyl)methyl]thiolane-2-carboxylic acid
CID 104813031
1-[(5-bromo-2-pyridinyl)methyl]cyclohexan-1-amine
CID 104802724
1-[(3-bromo-4-methoxyphenyl)methyl]-2-oxocyclohexane-1-carboxylic acid
CID 103574990
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid
CID 103574933
5-[(5-bromo-2-pyridinyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 104801482
6-bromo-2-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydro-1H-naphthalen-2-ol
CID 104801675
1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-2-oxocyclopentane-1-carboxylic acid
CID 66886712
[4-[(5-bromo-2-pyridinyl)methyl]oxan-4-yl]methanol
CID 104813123
2-oxo-1-(2-pyridin-3-ylethyl)cyclohexane-1-carboxylic acid
CID 103575024
2-(5-bromo-2-pyridinyl)-1-(1-phenylcyclobutyl)ethanone
CID 104798866
2-[1-[(5-bromo-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 104796024

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-2-oxocyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-2-oxocyclohexane-1-carboxylic acid (CID 103574974) is 1-[(5-bromo-2-pyridinyl)methyl]-2-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-pyridinyl)methyl]-2-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-pyridinyl)methyl]-2-oxocyclohexane-1-carboxylic acid is O=C(O)C1(Cc2ccc(Br)cn2)CCCCC1=O.
What is the InChIKey of 1-[(5-bromo-2-pyridinyl)methyl]-2-oxocyclohexane-1-carboxylic acid?
The InChIKey is MLDVVTQPYSIYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c14-9-4-5-10(15-8-9)7-13(12(17)18)6-2-1-3-11(13)16/h4-5,8H,1-3,6-7H2,(H,17,18).
What are the key properties of 1-[(5-bromo-2-pyridinyl)methyl]-2-oxocyclohexane-1-carboxylic acid?
1-[(5-bromo-2-pyridinyl)methyl]-2-oxocyclohexane-1-carboxylic acid has a molecular weight of 312.16 g/mol, XLogP of 2.60, 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]-2-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 103574974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).