4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C12H10N4O5 — CID 43646805

IUPAC4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)C1CN(c2n[nH]c(=O)[nH]c2=O)c2ccccc2O1
InChIInChI=1S/C12H10N4O5/c17-10-9(14-15-12(20)13-10)16-5-8(11(18)19)21-7-4-2-1-3-6(7)16/h1-4,8H,5H2,(H,18,19)(H2,13,15,17,20)
InChIKeyUFAPHJAVMJLPNX-UHFFFAOYSA-N
MW290.24 g/mol
LogP-0.56
Rot. Bonds2

About 4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 43646805) has the molecular formula C12H10N4O5 and a molecular weight of 290.24 g/mol. Its IUPAC name is 4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID43646805
Molecular FormulaC12H10N4O5
Molecular Weight290.24 g/mol
Exact Mass290.07
IUPAC Name4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)C1CN(c2n[nH]c(=O)[nH]c2=O)c2ccccc2O1
InChIInChI=1S/C12H10N4O5/c17-10-9(14-15-12(20)13-10)16-5-8(11(18)19)21-7-4-2-1-3-6(7)16/h1-4,8H,5H2,(H,18,19)(H2,13,15,17,20)
InChIKeyUFAPHJAVMJLPNX-UHFFFAOYSA-N
XLogP-0.56
TPSA128.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 43646805) is 4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is O=C(O)C1CN(c2n[nH]c(=O)[nH]c2=O)c2ccccc2O1.
What is the InChIKey of 4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is UFAPHJAVMJLPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O5/c17-10-9(14-15-12(20)13-10)16-5-8(11(18)19)21-7-4-2-1-3-6(7)16/h1-4,8H,5H2,(H,18,19)(H2,13,15,17,20).
What are the key properties of 4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 290.24 g/mol, XLogP of -0.56, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 43646805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).