methyl N-[(E)-(4-oxidoquinoxalin-4-ium-2-yl)methylideneamino]carbamate

C11H10N4O3 — CID 10255086

IUPACmethyl N-[(E)-(4-oxidoquinoxalin-4-ium-2-yl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1c[n+]([O-])c2ccccc2n1
InChIInChI=1S/C11H10N4O3/c1-18-11(16)14-12-6-8-7-15(17)10-5-3-2-4-9(10)13-8/h2-7H,1H3,(H,14,16)/b12-6+
InChIKeyFHJCCXAIAHYKRO-WUXMJOGZSA-N
MW246.23 g/mol
LogP0.56
Rot. Bonds2

About methyl N-[(E)-(4-oxidoquinoxalin-4-ium-2-yl)methylideneamino]carbamate

methyl N-[(E)-(4-oxidoquinoxalin-4-ium-2-yl)methylideneamino]carbamate (PubChem CID 10255086) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is methyl N-[(E)-(4-oxidoquinoxalin-4-ium-2-yl)methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-(4-oxidoquinoxalin-4-ium-2-yl)methylideneamino]carbamate
PubChem CID10255086
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Namemethyl N-[(E)-(4-oxidoquinoxalin-4-ium-2-yl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1c[n+]([O-])c2ccccc2n1
InChIInChI=1S/C11H10N4O3/c1-18-11(16)14-12-6-8-7-15(17)10-5-3-2-4-9(10)13-8/h2-7H,1H3,(H,14,16)/b12-6+
InChIKeyFHJCCXAIAHYKRO-WUXMJOGZSA-N
XLogP0.56
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 50.56
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

Carbadox
CID 135403805
Carbadox (Technical Grade)
CID 135511839
Cyadox
CID 135565684
N,N'-Desoxycarbadox
CID 9568819
Quinoxaline, 1-oxide
CID 23363
2-cyano-N-[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide
CID 135412736
3-[(E)-{[(methoxycarbonyl)amino]imino}methyl]quinoxaline-1,4-diium-1,4-bis(olate)
CID 136662877
methyl N-[(E)-(2,3-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-6-yl)methylideneamino]carbamate
CID 135471407
2-Quinoxalinecarbaldehyde oxime 1,4-dioxide
CID 135758965
N-[(Z)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]formamide
CID 168354694
1-butyl-3-[(E)-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]urea
CID 135529749
N-[(E)-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide
CID 137314236

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-(4-oxidoquinoxalin-4-ium-2-yl)methylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-(4-oxidoquinoxalin-4-ium-2-yl)methylideneamino]carbamate (CID 10255086) is methyl N-[(E)-(4-oxidoquinoxalin-4-ium-2-yl)methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-(4-oxidoquinoxalin-4-ium-2-yl)methylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-(4-oxidoquinoxalin-4-ium-2-yl)methylideneamino]carbamate is COC(=O)N/N=C/c1c[n+]([O-])c2ccccc2n1.
What is the InChIKey of methyl N-[(E)-(4-oxidoquinoxalin-4-ium-2-yl)methylideneamino]carbamate?
The InChIKey is FHJCCXAIAHYKRO-WUXMJOGZSA-N. The full InChI is InChI=1S/C11H10N4O3/c1-18-11(16)14-12-6-8-7-15(17)10-5-3-2-4-9(10)13-8/h2-7H,1H3,(H,14,16)/b12-6+.
What are the key properties of methyl N-[(E)-(4-oxidoquinoxalin-4-ium-2-yl)methylideneamino]carbamate?
methyl N-[(E)-(4-oxidoquinoxalin-4-ium-2-yl)methylideneamino]carbamate has a molecular weight of 246.23 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-(4-oxidoquinoxalin-4-ium-2-yl)methylideneamino]carbamate is sourced from PubChem (CID 10255086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).