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

C14H18BrNO2 — CID 113456057

IUPAC1-[(5-bromo-2-pyridinyl)methyl]cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Br)cn2)CCCCCC1
InChIInChI=1S/C14H18BrNO2/c15-11-5-6-12(16-10-11)9-14(13(17)18)7-3-1-2-4-8-14/h5-6,10H,1-4,7-9H2,(H,17,18)
InChIKeyOQSFYIFEZLEIJV-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.81
Rot. Bonds3

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

1-[(5-bromo-2-pyridinyl)methyl]cycloheptane-1-carboxylic acid (PubChem CID 113456057) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-[(5-bromo-2-pyridinyl)methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-pyridinyl)methyl]cycloheptane-1-carboxylic acid
PubChem CID113456057
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name1-[(5-bromo-2-pyridinyl)methyl]cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Br)cn2)CCCCCC1
InChIInChI=1S/C14H18BrNO2/c15-11-5-6-12(16-10-11)9-14(13(17)18)7-3-1-2-4-8-14/h5-6,10H,1-4,7-9H2,(H,17,18)
InChIKeyOQSFYIFEZLEIJV-UHFFFAOYSA-N
XLogP3.81
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(5-bromo-2-pyridinyl)methyl]cycloheptane-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]-2-oxocyclohexane-1-carboxylic acid
CID 103574974
1-[(5-bromo-2-pyridinyl)methyl]cyclohexan-1-amine
CID 104802724
2-[(5-bromo-2-pyridinyl)methyl]thiolane-2-carboxylic acid
CID 104813031
[4-[(5-bromo-2-pyridinyl)methyl]oxan-4-yl]methanol
CID 104813123
1-(quinolin-2-ylmethyl)cyclohexane-1-carboxylic acid
CID 79425020
2-(5-bromo-2-pyridinyl)-1-(3-ethylpiperidin-3-yl)ethanone
CID 116568711
1-[(1-methylpyrazol-3-yl)methyl]cyclooctane-1-carboxylic acid
CID 82872075
1-(quinolin-2-ylmethyl)cyclopentane-1-carboxylic acid
CID 79425688
2-(5-bromo-2-pyridinyl)-1-(1-phenylcyclobutyl)ethanone
CID 104798866
1-(5-bromo-2-pyridinyl)cyclobutane-1-carboxylic acid
CID 67973232
1-[(5-chloropyrazin-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 103055162
4-[(5-bromo-2-pyridinyl)methyl]oxepan-4-ol
CID 104802124

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]cycloheptane-1-carboxylic acid (CID 113456057) is 1-[(5-bromo-2-pyridinyl)methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-pyridinyl)methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-pyridinyl)methyl]cycloheptane-1-carboxylic acid is O=C(O)C1(Cc2ccc(Br)cn2)CCCCCC1.
What is the InChIKey of 1-[(5-bromo-2-pyridinyl)methyl]cycloheptane-1-carboxylic acid?
The InChIKey is OQSFYIFEZLEIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c15-11-5-6-12(16-10-11)9-14(13(17)18)7-3-1-2-4-8-14/h5-6,10H,1-4,7-9H2,(H,17,18).
What are the key properties of 1-[(5-bromo-2-pyridinyl)methyl]cycloheptane-1-carboxylic acid?
1-[(5-bromo-2-pyridinyl)methyl]cycloheptane-1-carboxylic acid has a molecular weight of 312.21 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-pyridinyl)methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 113456057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).