N-[2-(furan-2-yl)ethyl]but-3-en-2-imine oxide

C10H13NO2 — CID 10103742

IUPACN-[2-(furan-2-yl)ethyl]but-3-en-2-imine oxide
SMILESC=C/C(C)=[N+](/[O-])CCc1ccco1
InChIInChI=1S/C10H13NO2/c1-3-9(2)11(12)7-6-10-5-4-8-13-10/h3-5,8H,1,6-7H2,2H3/b11-9+
InChIKeyPWWNRYJFPYXRHQ-PKNBQFBNSA-N
MW179.22 g/mol
LogP1.98
Rot. Bonds4

About N-[2-(furan-2-yl)ethyl]but-3-en-2-imine oxide

N-[2-(furan-2-yl)ethyl]but-3-en-2-imine oxide (PubChem CID 10103742) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is N-[2-(furan-2-yl)ethyl]but-3-en-2-imine oxide.

Molecular Properties

Compound NameN-[2-(furan-2-yl)ethyl]but-3-en-2-imine oxide
PubChem CID10103742
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC NameN-[2-(furan-2-yl)ethyl]but-3-en-2-imine oxide
SMILESC=C/C(C)=[N+](/[O-])CCc1ccco1
InChIInChI=1S/C10H13NO2/c1-3-9(2)11(12)7-6-10-5-4-8-13-10/h3-5,8H,1,6-7H2,2H3/b11-9+
InChIKeyPWWNRYJFPYXRHQ-PKNBQFBNSA-N
XLogP1.98
TPSA39.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-but-3-enylfuran
CID 11977163
N-but-3-en-2-yl-2-(furan-2-yl)ethanimine oxide
CID 10012498
[5-(furan-2-yl)-3-methylpent-1-en-3-yl] acetate
CID 101173715
N-[2-(furan-2-yl)ethyl]-2-methylprop-2-enamide
CID 178173949
N-[2-(furan-2-yl)ethyl]but-3-en-2-amine
CID 107906669
6-(furan-2-yl)hexane-2,4-dione
CID 155288881
2-(2-methoxyethyl)furan
CID 19010334
2-(2-methylsulfanylethyl)furan
CID 45489970
carbon monoxide;cobalt;7-(furan-2-yl)hept-1-en-4-yn-3-one
CID 10895801
2-(furan-2-yl)ethoxy-methylphosphinic acid
CID 90166762
furan-2-ylmethyl prop-2-enoate;hydron
CID 174819627
3,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]-2-nitroaniline
CID 115507851

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-yl)ethyl]but-3-en-2-imine oxide?
The IUPAC name of N-[2-(furan-2-yl)ethyl]but-3-en-2-imine oxide (CID 10103742) is N-[2-(furan-2-yl)ethyl]but-3-en-2-imine oxide.
What is the SMILES notation for N-[2-(furan-2-yl)ethyl]but-3-en-2-imine oxide?
The canonical SMILES for N-[2-(furan-2-yl)ethyl]but-3-en-2-imine oxide is C=C/C(C)=[N+](/[O-])CCc1ccco1.
What is the InChIKey of N-[2-(furan-2-yl)ethyl]but-3-en-2-imine oxide?
The InChIKey is PWWNRYJFPYXRHQ-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H13NO2/c1-3-9(2)11(12)7-6-10-5-4-8-13-10/h3-5,8H,1,6-7H2,2H3/b11-9+.
What are the key properties of N-[2-(furan-2-yl)ethyl]but-3-en-2-imine oxide?
N-[2-(furan-2-yl)ethyl]but-3-en-2-imine oxide has a molecular weight of 179.22 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-yl)ethyl]but-3-en-2-imine oxide is sourced from PubChem (CID 10103742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).