6-(2,3-dihydro-1,4-benzoxazin-4-yl)pyridazine-4-carboxylic acid

C13H11N3O3 — CID 117102852

IUPAC6-(2,3-dihydro-1,4-benzoxazin-4-yl)pyridazine-4-carboxylic acid
SMILESO=C(O)c1cnnc(N2CCOc3ccccc32)c1
InChIInChI=1S/C13H11N3O3/c17-13(18)9-7-12(15-14-8-9)16-5-6-19-11-4-2-1-3-10(11)16/h1-4,7-8H,5-6H2,(H,17,18)
InChIKeyUBJCKHXVBFQMBE-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.71
Rot. Bonds2

About 6-(2,3-dihydro-1,4-benzoxazin-4-yl)pyridazine-4-carboxylic acid

6-(2,3-dihydro-1,4-benzoxazin-4-yl)pyridazine-4-carboxylic acid (PubChem CID 117102852) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzoxazin-4-yl)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzoxazin-4-yl)pyridazine-4-carboxylic acid
PubChem CID117102852
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name6-(2,3-dihydro-1,4-benzoxazin-4-yl)pyridazine-4-carboxylic acid
SMILESO=C(O)c1cnnc(N2CCOc3ccccc32)c1
InChIInChI=1S/C13H11N3O3/c17-13(18)9-7-12(15-14-8-9)16-5-6-19-11-4-2-1-3-10(11)16/h1-4,7-8H,5-6H2,(H,17,18)
InChIKeyUBJCKHXVBFQMBE-UHFFFAOYSA-N
XLogP1.71
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-pyrrolidin-1-ylpyridazine-4-carboxylic acid
CID 84664601
2-(2,3-dihydro-1,4-benzoxazin-4-yl)aniline
CID 82391483
4-(3-chlorophenyl)-2,3-dihydro-1,4-benzoxazine
CID 117007469
4-pyridin-3-yl-2,3-dihydro-1,4-benzoxazine
CID 90715593
5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyridine-2-carboxylic acid
CID 117213074
4-(2-chlorophenyl)-2,3-dihydro-1,4-benzoxazine
CID 117007468
carbamic acid;2,3-dihydro-1,4-benzodioxine
CID 67613608
5-amino-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothietan-3-yl)pyridine-3-carboxamide
CID 176510281
3-chloro-4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)benzoic acid
CID 117219287
4-(3-bromophenyl)-2,3-dihydro-1,4-benzoxazine
CID 117007491
[5-chloro-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-4-pyridinyl]methanol
CID 114920488
(6-bromo-3-pyridinyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 66464478

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzoxazin-4-yl)pyridazine-4-carboxylic acid?
The IUPAC name of 6-(2,3-dihydro-1,4-benzoxazin-4-yl)pyridazine-4-carboxylic acid (CID 117102852) is 6-(2,3-dihydro-1,4-benzoxazin-4-yl)pyridazine-4-carboxylic acid.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzoxazin-4-yl)pyridazine-4-carboxylic acid?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzoxazin-4-yl)pyridazine-4-carboxylic acid is O=C(O)c1cnnc(N2CCOc3ccccc32)c1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzoxazin-4-yl)pyridazine-4-carboxylic acid?
The InChIKey is UBJCKHXVBFQMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c17-13(18)9-7-12(15-14-8-9)16-5-6-19-11-4-2-1-3-10(11)16/h1-4,7-8H,5-6H2,(H,17,18).
What are the key properties of 6-(2,3-dihydro-1,4-benzoxazin-4-yl)pyridazine-4-carboxylic acid?
6-(2,3-dihydro-1,4-benzoxazin-4-yl)pyridazine-4-carboxylic acid has a molecular weight of 257.25 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzoxazin-4-yl)pyridazine-4-carboxylic acid is sourced from PubChem (CID 117102852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).