ethyl N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)carbamate

C11H13N3O4 — CID 43551157

IUPACethyl N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)carbamate
SMILESCCOC(=O)Nc1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C11H13N3O4/c1-2-17-11(16)14-7-4-8-9(3-6(7)12)18-5-10(15)13-8/h3-4H,2,5,12H2,1H3,(H,13,15)(H,14,16)
InChIKeyZNACJLGNEJHDBN-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.17
Rot. Bonds2

About ethyl N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)carbamate

ethyl N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)carbamate (PubChem CID 43551157) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is ethyl N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)carbamate
PubChem CID43551157
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Nameethyl N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)carbamate
SMILESCCOC(=O)Nc1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C11H13N3O4/c1-2-17-11(16)14-7-4-8-9(3-6(7)12)18-5-10(15)13-8/h3-4H,2,5,12H2,1H3,(H,13,15)(H,14,16)
InChIKeyZNACJLGNEJHDBN-UHFFFAOYSA-N
XLogP1.17
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949186
7-amino-6-(ethylamino)-4H-1,4-benzoxazin-3-one
CID 43479176
7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43479169
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-N-methylacetamide
CID 43479338
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-N-ethyl-N-methylpropanamide
CID 103106773
N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide
CID 43550407
3-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide
CID 106095684
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide
CID 106344012
7-amino-6-(2,4-dimethylanilino)-4H-1,4-benzoxazin-3-one
CID 43479274
7-amino-6-methyl-4H-1,4-benzoxazin-3-one
CID 19908759
7-amino-6-(3-hydroxybutylamino)-4H-1,4-benzoxazin-3-one
CID 64926874
7-amino-6-(4-ethylanilino)-4H-1,4-benzoxazin-3-one
CID 43479290

Frequently Asked Questions

What is the IUPAC name of ethyl N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)carbamate?
The IUPAC name of ethyl N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)carbamate (CID 43551157) is ethyl N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)carbamate.
What is the SMILES notation for ethyl N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)carbamate?
The canonical SMILES for ethyl N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)carbamate is CCOC(=O)Nc1cc2c(cc1N)OCC(=O)N2.
What is the InChIKey of ethyl N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)carbamate?
The InChIKey is ZNACJLGNEJHDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-2-17-11(16)14-7-4-8-9(3-6(7)12)18-5-10(15)13-8/h3-4H,2,5,12H2,1H3,(H,13,15)(H,14,16).
What are the key properties of ethyl N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)carbamate?
ethyl N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)carbamate has a molecular weight of 251.24 g/mol, XLogP of 1.17, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)carbamate is sourced from PubChem (CID 43551157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).