3-(hydroxymethyl)-4-pyridin-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

C15H14N2O4 — CID 76707461

IUPAC3-(hydroxymethyl)-4-pyridin-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OCC(CO)N2c1ccccn1
InChIInChI=1S/C15H14N2O4/c18-8-10-9-21-14-11(15(19)20)4-3-5-12(14)17(10)13-6-1-2-7-16-13/h1-7,10,18H,8-9H2,(H,19,20)
InChIKeyWLOBKQRAYWDODL-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.67
Rot. Bonds3

About 3-(hydroxymethyl)-4-pyridin-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

3-(hydroxymethyl)-4-pyridin-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (PubChem CID 76707461) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-pyridin-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-pyridin-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
PubChem CID76707461
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name3-(hydroxymethyl)-4-pyridin-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OCC(CO)N2c1ccccn1
InChIInChI=1S/C15H14N2O4/c18-8-10-9-21-14-11(15(19)20)4-3-5-12(14)17(10)13-6-1-2-7-16-13/h1-7,10,18H,8-9H2,(H,19,20)
InChIKeyWLOBKQRAYWDODL-UHFFFAOYSA-N
XLogP1.67
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate
CID 67094663
3-(2-hydroxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 84628804
5-(hydroxymethyl)-1-pyridin-2-ylimidazolidin-2-one
CID 70463289
2-[3-(hydroxymethyl)morpholin-4-yl]pyridine-3-carboxylic acid
CID 83842677
(3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600886
(3S)-3-(hydroxymethyl)-N-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 23628016
4-(3-chloro-2-pyridinyl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 67072017
4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 67372947
4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 67374183
3-(2-bromophenyl)-4-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 115063936
[(3R)-4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
CID 141130960
(3S)-4-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 67071922

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-pyridin-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The IUPAC name of 3-(hydroxymethyl)-4-pyridin-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (CID 76707461) is 3-(hydroxymethyl)-4-pyridin-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.
What is the SMILES notation for 3-(hydroxymethyl)-4-pyridin-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The canonical SMILES for 3-(hydroxymethyl)-4-pyridin-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is O=C(O)c1cccc2c1OCC(CO)N2c1ccccn1.
What is the InChIKey of 3-(hydroxymethyl)-4-pyridin-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The InChIKey is WLOBKQRAYWDODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c18-8-10-9-21-14-11(15(19)20)4-3-5-12(14)17(10)13-6-1-2-7-16-13/h1-7,10,18H,8-9H2,(H,19,20).
What are the key properties of 3-(hydroxymethyl)-4-pyridin-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
3-(hydroxymethyl)-4-pyridin-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid has a molecular weight of 286.29 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-pyridin-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is sourced from PubChem (CID 76707461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).