2-(8-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyridine-4-carboxylic acid

C19H20N2O4 — CID 122056416

IUPAC2-(8-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyridine-4-carboxylic acid
SMILESCC(C)(C)c1cccc2c1OCCN2C(=O)c1cc(C(=O)O)ccn1
InChIInChI=1S/C19H20N2O4/c1-19(2,3)13-5-4-6-15-16(13)25-10-9-21(15)17(22)14-11-12(18(23)24)7-8-20-14/h4-8,11H,9-10H2,1-3H3,(H,23,24)
InChIKeyJLCPEKYAGDHKBO-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.12
Rot. Bonds2

About 2-(8-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyridine-4-carboxylic acid

2-(8-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyridine-4-carboxylic acid (PubChem CID 122056416) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-(8-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(8-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyridine-4-carboxylic acid
PubChem CID122056416
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name2-(8-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyridine-4-carboxylic acid
SMILESCC(C)(C)c1cccc2c1OCCN2C(=O)c1cc(C(=O)O)ccn1
InChIInChI=1S/C19H20N2O4/c1-19(2,3)13-5-4-6-15-16(13)25-10-9-21(15)17(22)14-11-12(18(23)24)7-8-20-14/h4-8,11H,9-10H2,1-3H3,(H,23,24)
InChIKeyJLCPEKYAGDHKBO-UHFFFAOYSA-N
XLogP3.12
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(8-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-cyclobutyl-1,3-oxazol-4-yl)methanone
CID 139011277
(8-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 56587864
[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109091635
2-(spiro[2H-indole-3,1'-cyclopentane]-1-carbonyl)pyridine-4-carboxylic acid
CID 122055995
2-(2,3-dimethylmorpholine-4-carbonyl)pyridine-4-carboxylic acid
CID 122055971
[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109081719
2-(2,3-dihydroindole-1-carbonyl)-N-phenylpyridine-4-carboxamide
CID 109090812
1-[4-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)pyridine-2-carbonyl]piperazin-1-yl]ethanone
CID 109084967
N-tert-butyl-4-(2,3-dihydroindole-1-carbonyl)pyridine-2-carboxamide
CID 109089256
[2-(2,3-dihydroindole-1-carbonyl)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109087851
2-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055264
hydrazine;pyridine-2,4-dicarboxylic acid
CID 71369189

Frequently Asked Questions

What is the IUPAC name of 2-(8-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(8-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyridine-4-carboxylic acid (CID 122056416) is 2-(8-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(8-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(8-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyridine-4-carboxylic acid is CC(C)(C)c1cccc2c1OCCN2C(=O)c1cc(C(=O)O)ccn1.
What is the InChIKey of 2-(8-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyridine-4-carboxylic acid?
The InChIKey is JLCPEKYAGDHKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-19(2,3)13-5-4-6-15-16(13)25-10-9-21(15)17(22)14-11-12(18(23)24)7-8-20-14/h4-8,11H,9-10H2,1-3H3,(H,23,24).
What are the key properties of 2-(8-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyridine-4-carboxylic acid?
2-(8-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyridine-4-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 122056416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).