methyl N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]carbamate

C12H13N3O4 — CID 9211787

IUPACmethyl N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]carbamate
SMILESCOC(=O)N/N=C(/C)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H13N3O4/c1-7(14-15-12(17)18-2)8-3-4-10-9(5-8)13-11(16)6-19-10/h3-5H,6H2,1-2H3,(H,13,16)(H,15,17)/b14-7-
InChIKeyUZSCSLYCOQAGOQ-AUWJEWJLSA-N
MW263.25 g/mol
LogP1.10
Rot. Bonds2

About methyl N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]carbamate

methyl N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]carbamate (PubChem CID 9211787) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is methyl N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]carbamate
PubChem CID9211787
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Namemethyl N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]carbamate
SMILESCOC(=O)N/N=C(/C)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H13N3O4/c1-7(14-15-12(17)18-2)8-3-4-10-9(5-8)13-11(16)6-19-10/h3-5H,6H2,1-2H3,(H,13,16)(H,15,17)/b14-7-
InChIKeyUZSCSLYCOQAGOQ-AUWJEWJLSA-N
XLogP1.10
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)-3-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiourea
CID 9217000
6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
CID 45286055
2,5-dichloro-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]benzamide
CID 9233411
2-anilino-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]acetamide
CID 9035563
N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]pyridine-3-carboxamide
CID 9211562
2-(3-methoxyanilino)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]acetamide
CID 9039455
2-(4-methylanilino)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]acetamide
CID 9035669
2-(4-cyanophenoxy)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]acetamide
CID 9217788
6-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
CID 9211664
5-(4-fluorophenyl)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiophene-2-carboxamide
CID 9298327
6-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
CID 9211607
methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 15035901

Frequently Asked Questions

What is the IUPAC name of methyl N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]carbamate?
The IUPAC name of methyl N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]carbamate (CID 9211787) is methyl N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]carbamate.
What is the SMILES notation for methyl N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]carbamate?
The canonical SMILES for methyl N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]carbamate is COC(=O)N/N=C(/C)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of methyl N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]carbamate?
The InChIKey is UZSCSLYCOQAGOQ-AUWJEWJLSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-7(14-15-12(17)18-2)8-3-4-10-9(5-8)13-11(16)6-19-10/h3-5H,6H2,1-2H3,(H,13,16)(H,15,17)/b14-7-.
What are the key properties of methyl N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]carbamate?
methyl N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]carbamate has a molecular weight of 263.25 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]carbamate is sourced from PubChem (CID 9211787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).