(E)-4-(5-nitrofuran-2-yl)-N-propylbut-3-en-2-amine

C11H16N2O3 — CID 103092876

IUPAC(E)-4-(5-nitrofuran-2-yl)-N-propylbut-3-en-2-amine
SMILESCCCNC(C)/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H16N2O3/c1-3-8-12-9(2)4-5-10-6-7-11(16-10)13(14)15/h4-7,9,12H,3,8H2,1-2H3/b5-4+
InChIKeyUTEGKZZIBOTJMZ-SNAWJCMRSA-N
MW224.26 g/mol
LogP2.59
Rot. Bonds6

About (E)-4-(5-nitrofuran-2-yl)-N-propylbut-3-en-2-amine

(E)-4-(5-nitrofuran-2-yl)-N-propylbut-3-en-2-amine (PubChem CID 103092876) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is (E)-4-(5-nitrofuran-2-yl)-N-propylbut-3-en-2-amine.

Molecular Properties

Compound Name(E)-4-(5-nitrofuran-2-yl)-N-propylbut-3-en-2-amine
PubChem CID103092876
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name(E)-4-(5-nitrofuran-2-yl)-N-propylbut-3-en-2-amine
SMILESCCCNC(C)/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H16N2O3/c1-3-8-12-9(2)4-5-10-6-7-11(16-10)13(14)15/h4-7,9,12H,3,8H2,1-2H3/b5-4+
InChIKeyUTEGKZZIBOTJMZ-SNAWJCMRSA-N
XLogP2.59
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-nitrofuran-2-yl)-N-propylbut-3-en-2-amine?
The IUPAC name of (E)-4-(5-nitrofuran-2-yl)-N-propylbut-3-en-2-amine (CID 103092876) is (E)-4-(5-nitrofuran-2-yl)-N-propylbut-3-en-2-amine.
What is the SMILES notation for (E)-4-(5-nitrofuran-2-yl)-N-propylbut-3-en-2-amine?
The canonical SMILES for (E)-4-(5-nitrofuran-2-yl)-N-propylbut-3-en-2-amine is CCCNC(C)/C=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (E)-4-(5-nitrofuran-2-yl)-N-propylbut-3-en-2-amine?
The InChIKey is UTEGKZZIBOTJMZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-3-8-12-9(2)4-5-10-6-7-11(16-10)13(14)15/h4-7,9,12H,3,8H2,1-2H3/b5-4+.
What are the key properties of (E)-4-(5-nitrofuran-2-yl)-N-propylbut-3-en-2-amine?
(E)-4-(5-nitrofuran-2-yl)-N-propylbut-3-en-2-amine has a molecular weight of 224.26 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-nitrofuran-2-yl)-N-propylbut-3-en-2-amine is sourced from PubChem (CID 103092876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).