4-[(2-cyano-4-pyridinyl)methoxy]-2-methylbenzoic acid

C15H12N2O3 — CID 107671245

IUPAC4-[(2-cyano-4-pyridinyl)methoxy]-2-methylbenzoic acid
SMILESCc1cc(OCc2ccnc(C#N)c2)ccc1C(=O)O
InChIInChI=1S/C15H12N2O3/c1-10-6-13(2-3-14(10)15(18)19)20-9-11-4-5-17-12(7-11)8-16/h2-7H,9H2,1H3,(H,18,19)
InChIKeyJLGYMFVMXQVHDD-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.54
Rot. Bonds4

About 4-[(2-cyano-4-pyridinyl)methoxy]-2-methylbenzoic acid

4-[(2-cyano-4-pyridinyl)methoxy]-2-methylbenzoic acid (PubChem CID 107671245) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 4-[(2-cyano-4-pyridinyl)methoxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(2-cyano-4-pyridinyl)methoxy]-2-methylbenzoic acid
PubChem CID107671245
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name4-[(2-cyano-4-pyridinyl)methoxy]-2-methylbenzoic acid
SMILESCc1cc(OCc2ccnc(C#N)c2)ccc1C(=O)O
InChIInChI=1S/C15H12N2O3/c1-10-6-13(2-3-14(10)15(18)19)20-9-11-4-5-17-12(7-11)8-16/h2-7H,9H2,1H3,(H,18,19)
InChIKeyJLGYMFVMXQVHDD-UHFFFAOYSA-N
XLogP2.54
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-cyano-4-pyridinyl)methoxy]benzoic acid
CID 63888033
4-[(4-chloro-3-methylphenoxy)methyl]pyridine-2-carbonitrile
CID 63884435
4-[(2-cyano-4-pyridinyl)methoxy]-2-methylbenzenesulfonyl chloride
CID 82911501
4-[[4-(3-aminoprop-1-ynyl)-3-methylphenoxy]methyl]pyridine-2-carbonitrile
CID 83137717
4-[(4-hydroxyphenoxy)methyl]pyridine-2-carbonitrile
CID 63882551
4-[(2-acetyl-5-methylphenoxy)methyl]pyridine-2-carbonitrile
CID 63883310
4-[(4-bromophenoxy)methyl]pyridine-2-carbonitrile
CID 63880574
4-[(2-acetylphenoxy)methyl]pyridine-2-carbonitrile
CID 63882534
4-[(4-fluorophenoxy)methyl]-2-methylbenzoic acid
CID 117220532
4-[[4-(ethylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63889419
methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid
CID 159295589
3-[(2-cyano-4-pyridinyl)methoxy]thiophene-2-carboxylic acid
CID 63889212

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyano-4-pyridinyl)methoxy]-2-methylbenzoic acid?
The IUPAC name of 4-[(2-cyano-4-pyridinyl)methoxy]-2-methylbenzoic acid (CID 107671245) is 4-[(2-cyano-4-pyridinyl)methoxy]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(2-cyano-4-pyridinyl)methoxy]-2-methylbenzoic acid?
The canonical SMILES for 4-[(2-cyano-4-pyridinyl)methoxy]-2-methylbenzoic acid is Cc1cc(OCc2ccnc(C#N)c2)ccc1C(=O)O.
What is the InChIKey of 4-[(2-cyano-4-pyridinyl)methoxy]-2-methylbenzoic acid?
The InChIKey is JLGYMFVMXQVHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-10-6-13(2-3-14(10)15(18)19)20-9-11-4-5-17-12(7-11)8-16/h2-7H,9H2,1H3,(H,18,19).
What are the key properties of 4-[(2-cyano-4-pyridinyl)methoxy]-2-methylbenzoic acid?
4-[(2-cyano-4-pyridinyl)methoxy]-2-methylbenzoic acid has a molecular weight of 268.27 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyano-4-pyridinyl)methoxy]-2-methylbenzoic acid is sourced from PubChem (CID 107671245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).