methyl 6-formamido-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-1,2,3-benzotriazine-7-carboxylate

C13H14N4O5 — CID 59543940

IUPACmethyl 6-formamido-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-1,2,3-benzotriazine-7-carboxylate
SMILESCOC(=O)c1cc2nnn([C@H](C)CO)c(=O)c2cc1NC=O
InChIInChI=1S/C13H14N4O5/c1-7(5-18)17-12(20)8-3-10(14-6-19)9(13(21)22-2)4-11(8)15-16-17/h3-4,6-7,18H,5H2,1-2H3,(H,14,19)/t7-/m1/s1
InChIKeyASHHWIBKJLYDCW-SSDOTTSWSA-N
MW306.28 g/mol
LogP-0.30
Rot. Bonds5

About methyl 6-formamido-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-1,2,3-benzotriazine-7-carboxylate

methyl 6-formamido-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-1,2,3-benzotriazine-7-carboxylate (PubChem CID 59543940) has the molecular formula C13H14N4O5 and a molecular weight of 306.28 g/mol. Its IUPAC name is methyl 6-formamido-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-1,2,3-benzotriazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 6-formamido-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-1,2,3-benzotriazine-7-carboxylate
PubChem CID59543940
Molecular FormulaC13H14N4O5
Molecular Weight306.28 g/mol
Exact Mass306.10
IUPAC Namemethyl 6-formamido-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-1,2,3-benzotriazine-7-carboxylate
SMILESCOC(=O)c1cc2nnn([C@H](C)CO)c(=O)c2cc1NC=O
InChIInChI=1S/C13H14N4O5/c1-7(5-18)17-12(20)8-3-10(14-6-19)9(13(21)22-2)4-11(8)15-16-17/h3-4,6-7,18H,5H2,1-2H3,(H,14,19)/t7-/m1/s1
InChIKeyASHHWIBKJLYDCW-SSDOTTSWSA-N
XLogP-0.30
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-formamido-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-1,2,3-benzotriazine-7-carboxylate?
The IUPAC name of methyl 6-formamido-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-1,2,3-benzotriazine-7-carboxylate (CID 59543940) is methyl 6-formamido-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-1,2,3-benzotriazine-7-carboxylate.
What is the SMILES notation for methyl 6-formamido-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-1,2,3-benzotriazine-7-carboxylate?
The canonical SMILES for methyl 6-formamido-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-1,2,3-benzotriazine-7-carboxylate is COC(=O)c1cc2nnn([C@H](C)CO)c(=O)c2cc1NC=O.
What is the InChIKey of methyl 6-formamido-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-1,2,3-benzotriazine-7-carboxylate?
The InChIKey is ASHHWIBKJLYDCW-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H14N4O5/c1-7(5-18)17-12(20)8-3-10(14-6-19)9(13(21)22-2)4-11(8)15-16-17/h3-4,6-7,18H,5H2,1-2H3,(H,14,19)/t7-/m1/s1.
What are the key properties of methyl 6-formamido-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-1,2,3-benzotriazine-7-carboxylate?
methyl 6-formamido-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-1,2,3-benzotriazine-7-carboxylate has a molecular weight of 306.28 g/mol, XLogP of -0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-formamido-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-1,2,3-benzotriazine-7-carboxylate is sourced from PubChem (CID 59543940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).