ethyl N-butyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate

C12H17N3O5 — CID 134102406

IUPACethyl N-butyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate
SMILESCCCCN(/N=C/c1ccc([N+](=O)[O-])o1)C(=O)OCC
InChIInChI=1S/C12H17N3O5/c1-3-5-8-14(12(16)19-4-2)13-9-10-6-7-11(20-10)15(17)18/h6-7,9H,3-5,8H2,1-2H3/b13-9+
InChIKeyMVWJIZHOLUOOJK-UKTHLTGXSA-N
MW283.28 g/mol
LogP2.78
Rot. Bonds7

About ethyl N-butyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate

ethyl N-butyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate (PubChem CID 134102406) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is ethyl N-butyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-butyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate
PubChem CID134102406
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Nameethyl N-butyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate
SMILESCCCCN(/N=C/c1ccc([N+](=O)[O-])o1)C(=O)OCC
InChIInChI=1S/C12H17N3O5/c1-3-5-8-14(12(16)19-4-2)13-9-10-6-7-11(20-10)15(17)18/h6-7,9H,3-5,8H2,1-2H3/b13-9+
InChIKeyMVWJIZHOLUOOJK-UKTHLTGXSA-N
XLogP2.78
TPSA98.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(2-hydroxypropyl)-1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]urea
CID 6061574
ethyl 2-[[carbamoyl-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoyl]amino]acetate
CID 134090291
N-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]methanamine
CID 2732920
ethyl 2-[(5-nitrofuran-2-yl)methylideneamino]benzoate
CID 122707400
4-butoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 90675804
ethyl N-butyl-N-[(E)-ethylideneamino]carbamate
CID 130340573
butyl N-[[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoylamino]carbamate
CID 134124807
1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea
CID 134111809
4-ethoxy-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 769775
(E)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]non-2-enamide
CID 24840585
copper;bis((3E)-3-[(5-nitrofuran-2-yl)methylidene]-1,1-dipropylthiourea);dichloride
CID 11787349
1-[3-(4-methylpiperidin-1-yl)propyl]-1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]guanidine;trihydrobromide
CID 173385461

Frequently Asked Questions

What is the IUPAC name of ethyl N-butyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate?
The IUPAC name of ethyl N-butyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate (CID 134102406) is ethyl N-butyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate.
What is the SMILES notation for ethyl N-butyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate?
The canonical SMILES for ethyl N-butyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate is CCCCN(/N=C/c1ccc([N+](=O)[O-])o1)C(=O)OCC.
What is the InChIKey of ethyl N-butyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate?
The InChIKey is MVWJIZHOLUOOJK-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-3-5-8-14(12(16)19-4-2)13-9-10-6-7-11(20-10)15(17)18/h6-7,9H,3-5,8H2,1-2H3/b13-9+.
What are the key properties of ethyl N-butyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate?
ethyl N-butyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate has a molecular weight of 283.28 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-butyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate is sourced from PubChem (CID 134102406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).