N-[(5-nitrofuran-2-yl)methyl]prop-2-en-1-amine

C8H10N2O3 — CID 43755376

IUPACN-[(5-nitrofuran-2-yl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C8H10N2O3/c1-2-5-9-6-7-3-4-8(13-7)10(11)12/h2-4,9H,1,5-6H2
InChIKeyWPIWJRDYVOMMTD-UHFFFAOYSA-N
MW182.18 g/mol
LogP1.46
Rot. Bonds5

About N-[(5-nitrofuran-2-yl)methyl]prop-2-en-1-amine

N-[(5-nitrofuran-2-yl)methyl]prop-2-en-1-amine (PubChem CID 43755376) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is N-[(5-nitrofuran-2-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(5-nitrofuran-2-yl)methyl]prop-2-en-1-amine
PubChem CID43755376
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC NameN-[(5-nitrofuran-2-yl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C8H10N2O3/c1-2-5-9-6-7-3-4-8(13-7)10(11)12/h2-4,9H,1,5-6H2
InChIKeyWPIWJRDYVOMMTD-UHFFFAOYSA-N
XLogP1.46
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

3-ethenoxy-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 43771218
N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43754874
(5-nitrofuran-2-yl)methylhydrazine;dihydrochloride
CID 132585338
3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylbutan-1-amine
CID 102904590
(5-nitrofuran-2-yl)methanamine
CID 13211642
2-(2-methylprop-2-enoxy)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 113258313
2-methyl-3-methylsulfanyl-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 63981267
1-(5-nitrofuran-2-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine
CID 60999790
N,N-diethyl-2-[(5-nitrofuran-2-yl)methylamino]acetamide
CID 112689839
ethyl 2-[(5-nitrofuran-2-yl)methylamino]acetate
CID 60811614
3-ethoxy-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 43765268
N-[(2,4-dinitrophenyl)methyl]prop-2-en-1-amine
CID 66222839

Frequently Asked Questions

What is the IUPAC name of N-[(5-nitrofuran-2-yl)methyl]prop-2-en-1-amine?
The IUPAC name of N-[(5-nitrofuran-2-yl)methyl]prop-2-en-1-amine (CID 43755376) is N-[(5-nitrofuran-2-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[(5-nitrofuran-2-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-[(5-nitrofuran-2-yl)methyl]prop-2-en-1-amine is C=CCNCc1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[(5-nitrofuran-2-yl)methyl]prop-2-en-1-amine?
The InChIKey is WPIWJRDYVOMMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-2-5-9-6-7-3-4-8(13-7)10(11)12/h2-4,9H,1,5-6H2.
What are the key properties of N-[(5-nitrofuran-2-yl)methyl]prop-2-en-1-amine?
N-[(5-nitrofuran-2-yl)methyl]prop-2-en-1-amine has a molecular weight of 182.18 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrofuran-2-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 43755376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).