[4-[(2-methylphenyl)methyl]-2-pyridinyl] hydrogen carbonate

C14H13NO3 — CID 118915620

IUPAC[4-[(2-methylphenyl)methyl]-2-pyridinyl] hydrogen carbonate
SMILESCc1ccccc1Cc1ccnc(OC(=O)O)c1
InChIInChI=1S/C14H13NO3/c1-10-4-2-3-5-12(10)8-11-6-7-15-13(9-11)18-14(16)17/h2-7,9H,8H2,1H3,(H,16,17)
InChIKeyVSHAUGGALGVGPL-UHFFFAOYSA-N
MW243.26 g/mol
LogP3.04
Rot. Bonds3

About [4-[(2-methylphenyl)methyl]-2-pyridinyl] hydrogen carbonate

[4-[(2-methylphenyl)methyl]-2-pyridinyl] hydrogen carbonate (PubChem CID 118915620) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is [4-[(2-methylphenyl)methyl]-2-pyridinyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[(2-methylphenyl)methyl]-2-pyridinyl] hydrogen carbonate
PubChem CID118915620
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name[4-[(2-methylphenyl)methyl]-2-pyridinyl] hydrogen carbonate
SMILESCc1ccccc1Cc1ccnc(OC(=O)O)c1
InChIInChI=1S/C14H13NO3/c1-10-4-2-3-5-12(10)8-11-6-7-15-13(9-11)18-14(16)17/h2-7,9H,8H2,1H3,(H,16,17)
InChIKeyVSHAUGGALGVGPL-UHFFFAOYSA-N
XLogP3.04
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-carboxyoxy-4-pyridinyl)methylphosphonic acid
CID 70130497
[4-(bromomethyl)-2-pyridinyl] N-methylcarbamate
CID 175074790
1-benzyl-2-methylbenzene;hydrochloride
CID 139328614
2-(2-methylphenyl)acetic acid
CID 67440217
3-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboxylic acid
CID 96610767
4-[(2-methylphenyl)methyl]furan-2-carboxylic acid
CID 84723847
2-N-benzyl-4-N-[(2-methylphenyl)methyl]pyridine-2,4-dicarboxamide
CID 109085391
methyl 4-[(2-methylphenyl)methyl]pyridine-3-carboxylate
CID 54547746
4-[4-[(2-methylphenyl)methyl]phenyl]butanoic acid
CID 138459303
2-[(2-ethoxy-4-pyridinyl)methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359261
acetic acid;1-ethyl-2-methylbenzene
CID 67948051
2-N-[(2-methylphenyl)methyl]-4-N-(pyridin-4-ylmethyl)pyridine-2,4-dicarboxamide
CID 109085604

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylphenyl)methyl]-2-pyridinyl] hydrogen carbonate?
The IUPAC name of [4-[(2-methylphenyl)methyl]-2-pyridinyl] hydrogen carbonate (CID 118915620) is [4-[(2-methylphenyl)methyl]-2-pyridinyl] hydrogen carbonate.
What is the SMILES notation for [4-[(2-methylphenyl)methyl]-2-pyridinyl] hydrogen carbonate?
The canonical SMILES for [4-[(2-methylphenyl)methyl]-2-pyridinyl] hydrogen carbonate is Cc1ccccc1Cc1ccnc(OC(=O)O)c1.
What is the InChIKey of [4-[(2-methylphenyl)methyl]-2-pyridinyl] hydrogen carbonate?
The InChIKey is VSHAUGGALGVGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-10-4-2-3-5-12(10)8-11-6-7-15-13(9-11)18-14(16)17/h2-7,9H,8H2,1H3,(H,16,17).
What are the key properties of [4-[(2-methylphenyl)methyl]-2-pyridinyl] hydrogen carbonate?
[4-[(2-methylphenyl)methyl]-2-pyridinyl] hydrogen carbonate has a molecular weight of 243.26 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylphenyl)methyl]-2-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 118915620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).