3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyridine-2-carboxylic acid

C14H10N4O3 — CID 63073904

IUPAC3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ncccc1Cn1nnc2ccccc2c1=O
InChIInChI=1S/C14H10N4O3/c19-13-10-5-1-2-6-11(10)16-17-18(13)8-9-4-3-7-15-12(9)14(20)21/h1-7H,8H2,(H,20,21)
InChIKeyMPUGOSGMQMISCF-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.93
Rot. Bonds3

About 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyridine-2-carboxylic acid

3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyridine-2-carboxylic acid (PubChem CID 63073904) has the molecular formula C14H10N4O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyridine-2-carboxylic acid
PubChem CID63073904
Molecular FormulaC14H10N4O3
Molecular Weight282.26 g/mol
Exact Mass282.08
IUPAC Name3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ncccc1Cn1nnc2ccccc2c1=O
InChIInChI=1S/C14H10N4O3/c19-13-10-5-1-2-6-11(10)16-17-18(13)8-9-4-3-7-15-12(9)14(20)21/h1-7H,8H2,(H,20,21)
InChIKeyMPUGOSGMQMISCF-UHFFFAOYSA-N
XLogP0.93
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]triazole-4-carboxylic acid
CID 62054721
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pyridin-2-ylacetamide
CID 4904114
2,2-dimethyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 65247808
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 30896765
2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]furan-3-carboxylic acid
CID 43421964
3-(phenoxymethyl)-1,2,3-benzotriazin-4-one
CID 5300896
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
3-(1,2-oxazol-5-ylmethyl)-1,2,3-benzotriazin-4-one
CID 56810205
2-[carboxymethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetic acid
CID 63645780
3-[(2-amino-4-pyridinyl)methyl]-1,2,3-benzotriazin-4-one
CID 62466522
3-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,2,3-benzotriazin-4-one
CID 63889226
N-hydroxy-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 99984183

Frequently Asked Questions

What is the IUPAC name of 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyridine-2-carboxylic acid (CID 63073904) is 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyridine-2-carboxylic acid is O=C(O)c1ncccc1Cn1nnc2ccccc2c1=O.
What is the InChIKey of 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyridine-2-carboxylic acid?
The InChIKey is MPUGOSGMQMISCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3/c19-13-10-5-1-2-6-11(10)16-17-18(13)8-9-4-3-7-15-12(9)14(20)21/h1-7H,8H2,(H,20,21).
What are the key properties of 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyridine-2-carboxylic acid?
3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyridine-2-carboxylic acid has a molecular weight of 282.26 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 63073904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).