2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]furan-3-carboxylic acid

C14H11N3O4 — CID 43421964

IUPAC2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]furan-3-carboxylic acid
SMILESCc1oc(Cn2nnc3ccccc3c2=O)cc1C(=O)O
InChIInChI=1S/C14H11N3O4/c1-8-11(14(19)20)6-9(21-8)7-17-13(18)10-4-2-3-5-12(10)15-16-17/h2-6H,7H2,1H3,(H,19,20)
InChIKeyHPWQCULPAGLQJL-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.44
Rot. Bonds3

About 2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]furan-3-carboxylic acid

2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]furan-3-carboxylic acid (PubChem CID 43421964) has the molecular formula C14H11N3O4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]furan-3-carboxylic acid
PubChem CID43421964
Molecular FormulaC14H11N3O4
Molecular Weight285.26 g/mol
Exact Mass285.07
IUPAC Name2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]furan-3-carboxylic acid
SMILESCc1oc(Cn2nnc3ccccc3c2=O)cc1C(=O)O
InChIInChI=1S/C14H11N3O4/c1-8-11(14(19)20)6-9(21-8)7-17-13(18)10-4-2-3-5-12(10)15-16-17/h2-6H,7H2,1H3,(H,19,20)
InChIKeyHPWQCULPAGLQJL-UHFFFAOYSA-N
XLogP1.44
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-5-[(2-oxoquinoxalin-1-yl)methyl]furan-3-carboxylic acid
CID 43477306
3-(1,2-oxazol-5-ylmethyl)-1,2,3-benzotriazin-4-one
CID 56810205
5-methyl-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]triazole-4-carboxylic acid
CID 62054721
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyridine-2-carboxylic acid
CID 63073904
3-[(3-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one
CID 2988728
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
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,2,3-benzotriazin-4-one
CID 80664135
methyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate
CID 1266769
2-[carboxymethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetic acid
CID 63645780

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]furan-3-carboxylic acid (CID 43421964) is 2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]furan-3-carboxylic acid is Cc1oc(Cn2nnc3ccccc3c2=O)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]furan-3-carboxylic acid?
The InChIKey is HPWQCULPAGLQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4/c1-8-11(14(19)20)6-9(21-8)7-17-13(18)10-4-2-3-5-12(10)15-16-17/h2-6H,7H2,1H3,(H,19,20).
What are the key properties of 2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]furan-3-carboxylic acid?
2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]furan-3-carboxylic acid has a molecular weight of 285.26 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 43421964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).