tert-butyl 6-(C-chloro-N-hydroxycarbonimidoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5H-1,2,4-triazine-2-carboxylate

C14H22ClN5O6 — CID 154070084

IUPACtert-butyl 6-(C-chloro-N-hydroxycarbonimidoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5H-1,2,4-triazine-2-carboxylate
SMILESCC(C)(C)OC(=O)NN1CC(C(Cl)=NO)=NN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H22ClN5O6/c1-13(2,3)25-10(21)17-19-7-8(9(15)18-24)16-20(11(19)22)12(23)26-14(4,5)6/h24H,7H2,1-6H3,(H,17,21)
InChIKeyXOVDPVOCXGRRDX-UHFFFAOYSA-N
MW391.81 g/mol
LogP2.48
Rot. Bonds2

About tert-butyl 6-(C-chloro-N-hydroxycarbonimidoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5H-1,2,4-triazine-2-carboxylate

tert-butyl 6-(C-chloro-N-hydroxycarbonimidoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5H-1,2,4-triazine-2-carboxylate (PubChem CID 154070084) has the molecular formula C14H22ClN5O6 and a molecular weight of 391.81 g/mol. Its IUPAC name is tert-butyl 6-(C-chloro-N-hydroxycarbonimidoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5H-1,2,4-triazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(C-chloro-N-hydroxycarbonimidoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5H-1,2,4-triazine-2-carboxylate
PubChem CID154070084
Molecular FormulaC14H22ClN5O6
Molecular Weight391.81 g/mol
Exact Mass391.13
IUPAC Nametert-butyl 6-(C-chloro-N-hydroxycarbonimidoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5H-1,2,4-triazine-2-carboxylate
SMILESCC(C)(C)OC(=O)NN1CC(C(Cl)=NO)=NN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H22ClN5O6/c1-13(2,3)25-10(21)17-19-7-8(9(15)18-24)16-20(11(19)22)12(23)26-14(4,5)6/h24H,7H2,1-6H3,(H,17,21)
InChIKeyXOVDPVOCXGRRDX-UHFFFAOYSA-N
XLogP2.48
TPSA133.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(C-chloro-N-hydroxycarbonimidoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5H-1,2,4-triazine-2-carboxylate?
The IUPAC name of tert-butyl 6-(C-chloro-N-hydroxycarbonimidoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5H-1,2,4-triazine-2-carboxylate (CID 154070084) is tert-butyl 6-(C-chloro-N-hydroxycarbonimidoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5H-1,2,4-triazine-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(C-chloro-N-hydroxycarbonimidoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5H-1,2,4-triazine-2-carboxylate?
The canonical SMILES for tert-butyl 6-(C-chloro-N-hydroxycarbonimidoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5H-1,2,4-triazine-2-carboxylate is CC(C)(C)OC(=O)NN1CC(C(Cl)=NO)=NN(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 6-(C-chloro-N-hydroxycarbonimidoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5H-1,2,4-triazine-2-carboxylate?
The InChIKey is XOVDPVOCXGRRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN5O6/c1-13(2,3)25-10(21)17-19-7-8(9(15)18-24)16-20(11(19)22)12(23)26-14(4,5)6/h24H,7H2,1-6H3,(H,17,21).
What are the key properties of tert-butyl 6-(C-chloro-N-hydroxycarbonimidoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5H-1,2,4-triazine-2-carboxylate?
tert-butyl 6-(C-chloro-N-hydroxycarbonimidoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5H-1,2,4-triazine-2-carboxylate has a molecular weight of 391.81 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(C-chloro-N-hydroxycarbonimidoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5H-1,2,4-triazine-2-carboxylate is sourced from PubChem (CID 154070084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).