tert-butyl N-[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate

C14H16N4O4 — CID 135764871

IUPACtert-butyl N-[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-]
InChIInChI=1S/C14H16N4O4/c1-14(2,3)22-13(19)16-15-8-10-9-17(20)11-6-4-5-7-12(11)18(10)21/h4-9H,1-3H3,(H,16,19)/b15-8+
InChIKeyPNLPDUJTKWJOBJ-OVCLIPMQSA-N
MW304.31 g/mol
LogP0.97
Rot. Bonds2

About tert-butyl N-[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate

tert-butyl N-[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate (PubChem CID 135764871) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is tert-butyl N-[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate
PubChem CID135764871
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Nametert-butyl N-[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-]
InChIInChI=1S/C14H16N4O4/c1-14(2,3)22-13(19)16-15-8-10-9-17(20)11-6-4-5-7-12(11)18(10)21/h4-9H,1-3H3,(H,16,19)/b15-8+
InChIKeyPNLPDUJTKWJOBJ-OVCLIPMQSA-N
XLogP0.97
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate
CID 163685563
tert-butyl N-[(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate
CID 2692498
tert-butyl N-[(Z)-thiophen-2-ylmethylideneamino]carbamate
CID 5399730
tert-butyl N-[(Z)-[(2S)-2-phenylpropylidene]amino]carbamate
CID 9074824
tert-butyl N-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]carbamate
CID 136898949
tert-butyl N-[(E)-1-benzothiophen-2-ylmethylideneamino]carbamate
CID 16731403
tert-butyl N-[(3-nitrophenyl)methylideneamino]carbamate
CID 687311
tert-butyl N-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]carbamate
CID 9074646
tert-butyl N-[(E)-(3,5-difluorophenyl)methylideneamino]carbamate
CID 59016011
tert-butyl N-[(Z)-(4-amino-6-chloropyrimidin-5-yl)methylideneamino]carbamate
CID 97110814
tert-butyl N-[(E)-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylideneamino]carbamate
CID 42934987
tert-butyl N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]carbamate
CID 6391739

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate (CID 135764871) is tert-butyl N-[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate is CC(C)(C)OC(=O)N/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-].
What is the InChIKey of tert-butyl N-[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate?
The InChIKey is PNLPDUJTKWJOBJ-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-14(2,3)22-13(19)16-15-8-10-9-17(20)11-6-4-5-7-12(11)18(10)21/h4-9H,1-3H3,(H,16,19)/b15-8+.
What are the key properties of tert-butyl N-[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate?
tert-butyl N-[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate has a molecular weight of 304.31 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate is sourced from PubChem (CID 135764871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).