1-[2-(1,3-benzoxazol-2-yl)ethyl]-4-methyl-2-oxopyridine-3-carboxylic acid

C16H14N2O4 — CID 170511243

IUPAC1-[2-(1,3-benzoxazol-2-yl)ethyl]-4-methyl-2-oxopyridine-3-carboxylic acid
SMILESCc1ccn(CCc2nc3ccccc3o2)c(=O)c1C(=O)O
InChIInChI=1S/C16H14N2O4/c1-10-6-8-18(15(19)14(10)16(20)21)9-7-13-17-11-4-2-3-5-12(11)22-13/h2-6,8H,7,9H2,1H3,(H,20,21)
InChIKeyHWBUVAQUDMNWSH-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.24
Rot. Bonds4

About 1-[2-(1,3-benzoxazol-2-yl)ethyl]-4-methyl-2-oxopyridine-3-carboxylic acid

1-[2-(1,3-benzoxazol-2-yl)ethyl]-4-methyl-2-oxopyridine-3-carboxylic acid (PubChem CID 170511243) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 1-[2-(1,3-benzoxazol-2-yl)ethyl]-4-methyl-2-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1,3-benzoxazol-2-yl)ethyl]-4-methyl-2-oxopyridine-3-carboxylic acid
PubChem CID170511243
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name1-[2-(1,3-benzoxazol-2-yl)ethyl]-4-methyl-2-oxopyridine-3-carboxylic acid
SMILESCc1ccn(CCc2nc3ccccc3o2)c(=O)c1C(=O)O
InChIInChI=1S/C16H14N2O4/c1-10-6-8-18(15(19)14(10)16(20)21)9-7-13-17-11-4-2-3-5-12(11)22-13/h2-6,8H,7,9H2,1H3,(H,20,21)
InChIKeyHWBUVAQUDMNWSH-UHFFFAOYSA-N
XLogP2.24
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carboxamide
CID 172664819
3-(1,3-benzoxazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 43471005
6-(1,3-benzoxazol-2-yl)hexanoic acid
CID 18979147
1-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-4-methyl-2-oxopyridine-3-carboxylic acid
CID 170507016
tert-butyl 3-(1,3-benzoxazol-2-yl)propanoate
CID 10263988
4-methyl-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid
CID 82111979
2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioic acid
CID 152770832
sodium 2-(1,3-benzoxazol-2-yl)acetate
CID 75531246
1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168309
N-(1,3-benzoxazol-2-ylmethyl)-3,3-dimethylbutanamide
CID 110711685
4-(1,3-benzoxazol-2-ylmethoxy)-2-methylbenzoic acid
CID 107671276

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzoxazol-2-yl)ethyl]-4-methyl-2-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[2-(1,3-benzoxazol-2-yl)ethyl]-4-methyl-2-oxopyridine-3-carboxylic acid (CID 170511243) is 1-[2-(1,3-benzoxazol-2-yl)ethyl]-4-methyl-2-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(1,3-benzoxazol-2-yl)ethyl]-4-methyl-2-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[2-(1,3-benzoxazol-2-yl)ethyl]-4-methyl-2-oxopyridine-3-carboxylic acid is Cc1ccn(CCc2nc3ccccc3o2)c(=O)c1C(=O)O.
What is the InChIKey of 1-[2-(1,3-benzoxazol-2-yl)ethyl]-4-methyl-2-oxopyridine-3-carboxylic acid?
The InChIKey is HWBUVAQUDMNWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-10-6-8-18(15(19)14(10)16(20)21)9-7-13-17-11-4-2-3-5-12(11)22-13/h2-6,8H,7,9H2,1H3,(H,20,21).
What are the key properties of 1-[2-(1,3-benzoxazol-2-yl)ethyl]-4-methyl-2-oxopyridine-3-carboxylic acid?
1-[2-(1,3-benzoxazol-2-yl)ethyl]-4-methyl-2-oxopyridine-3-carboxylic acid has a molecular weight of 298.30 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzoxazol-2-yl)ethyl]-4-methyl-2-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 170511243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).