ethyl 2-[[carbamoyl-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoyl]amino]acetate

C11H13N5O7 — CID 134090291

IUPACethyl 2-[[carbamoyl-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(/N=C/c1ccc([N+](=O)[O-])o1)C(N)=O
InChIInChI=1S/C11H13N5O7/c1-2-22-9(17)6-13-11(19)15(10(12)18)14-5-7-3-4-8(23-7)16(20)21/h3-5H,2,6H2,1H3,(H2,12,18)(H,13,19)/b14-5+
InChIKeyKKZZQZYCNWHZLA-LHHJGKSTSA-N
MW327.25 g/mol
LogP0.18
Rot. Bonds6

About ethyl 2-[[carbamoyl-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoyl]amino]acetate

ethyl 2-[[carbamoyl-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoyl]amino]acetate (PubChem CID 134090291) has the molecular formula C11H13N5O7 and a molecular weight of 327.25 g/mol. Its IUPAC name is ethyl 2-[[carbamoyl-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[carbamoyl-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoyl]amino]acetate
PubChem CID134090291
Molecular FormulaC11H13N5O7
Molecular Weight327.25 g/mol
Exact Mass327.08
IUPAC Nameethyl 2-[[carbamoyl-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(/N=C/c1ccc([N+](=O)[O-])o1)C(N)=O
InChIInChI=1S/C11H13N5O7/c1-2-22-9(17)6-13-11(19)15(10(12)18)14-5-7-3-4-8(23-7)16(20)21/h3-5H,2,6H2,1H3,(H2,12,18)(H,13,19)/b14-5+
InChIKeyKKZZQZYCNWHZLA-LHHJGKSTSA-N
XLogP0.18
TPSA170.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-butyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate
CID 134102406
1-(2-hydroxypropyl)-1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]urea
CID 6061574
ethyl 2-[(5-nitrofuran-2-yl)methylamino]acetate
CID 60811614
N-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]methanamine
CID 2732920
ethyl 2-[(5-nitrofuran-2-yl)methylideneamino]benzoate
CID 122707400
ethyl 2-[[[(E)-(4-ethenylphenyl)methylideneamino]-methylcarbamoyl]amino]acetate
CID 88612486
1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea
CID 134111809
ethyl 3-[[4-amino-6-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]amino]propanoate
CID 25242760
N,N-dimethylformamide;[(E)-(5-nitrofuran-2-yl)methylideneamino]urea
CID 174920742
[(E)-(5-nitrofuran-2-yl)methylideneamino]urea;phosphoric acid
CID 139205306
tert-butyl N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate
CID 6036448
4-ethoxy-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 769775

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[carbamoyl-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoyl]amino]acetate?
The IUPAC name of ethyl 2-[[carbamoyl-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoyl]amino]acetate (CID 134090291) is ethyl 2-[[carbamoyl-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[carbamoyl-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[carbamoyl-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoyl]amino]acetate is CCOC(=O)CNC(=O)N(/N=C/c1ccc([N+](=O)[O-])o1)C(N)=O.
What is the InChIKey of ethyl 2-[[carbamoyl-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoyl]amino]acetate?
The InChIKey is KKZZQZYCNWHZLA-LHHJGKSTSA-N. The full InChI is InChI=1S/C11H13N5O7/c1-2-22-9(17)6-13-11(19)15(10(12)18)14-5-7-3-4-8(23-7)16(20)21/h3-5H,2,6H2,1H3,(H2,12,18)(H,13,19)/b14-5+.
What are the key properties of ethyl 2-[[carbamoyl-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoyl]amino]acetate?
ethyl 2-[[carbamoyl-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoyl]amino]acetate has a molecular weight of 327.25 g/mol, XLogP of 0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[carbamoyl-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoyl]amino]acetate is sourced from PubChem (CID 134090291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).