N-[cyclopenten-1-yl-(5-nitrofuran-2-yl)methyl]ethanamine

C12H16N2O3 — CID 62080364

IUPACN-[cyclopenten-1-yl-(5-nitrofuran-2-yl)methyl]ethanamine
SMILESCCNC(C1=CCCC1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H16N2O3/c1-2-13-12(9-5-3-4-6-9)10-7-8-11(17-10)14(15)16/h5,7-8,12-13H,2-4,6H2,1H3
InChIKeyAHGAOYYZGTTXCU-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.95
Rot. Bonds5

About N-[cyclopenten-1-yl-(5-nitrofuran-2-yl)methyl]ethanamine

N-[cyclopenten-1-yl-(5-nitrofuran-2-yl)methyl]ethanamine (PubChem CID 62080364) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is N-[cyclopenten-1-yl-(5-nitrofuran-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[cyclopenten-1-yl-(5-nitrofuran-2-yl)methyl]ethanamine
PubChem CID62080364
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC NameN-[cyclopenten-1-yl-(5-nitrofuran-2-yl)methyl]ethanamine
SMILESCCNC(C1=CCCC1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H16N2O3/c1-2-13-12(9-5-3-4-6-9)10-7-8-11(17-10)14(15)16/h5,7-8,12-13H,2-4,6H2,1H3
InChIKeyAHGAOYYZGTTXCU-UHFFFAOYSA-N
XLogP2.95
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

N-[(5-methylthiophen-2-yl)-(5-nitrofuran-2-yl)methyl]ethanamine
CID 43488090
N-[1,3-dihydro-2-benzofuran-5-yl-(5-nitrofuran-2-yl)methyl]ethanamine
CID 63020239
N-[(1-ethylimidazol-2-yl)-(5-nitrofuran-2-yl)methyl]ethanamine
CID 61317099
N-[cyclopenten-1-yl(phenyl)methyl]ethanamine
CID 62077860
N-[[(1E)-cycloocten-1-yl]-(4-fluorophenyl)methyl]ethanamine
CID 106652433
N-[cyclopenten-1-yl-(2-iodophenyl)methyl]ethanamine
CID 62078356
N-[[(1E)-cycloocten-1-yl]-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 106656418
N-[cyclohexen-1-yl-(3-methylfuran-2-yl)methyl]ethanamine
CID 62078327
N-[1-benzofuran-3-yl-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106654255
N-[(5-chlorothiophen-2-yl)-(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 43496935
2-(1-methoxyethyl)-5-nitrofuran
CID 145237926
N-[3,4-dihydro-2H-pyran-6-yl-(5-methylfuran-2-yl)methyl]ethanamine
CID 102648838

Frequently Asked Questions

What is the IUPAC name of N-[cyclopenten-1-yl-(5-nitrofuran-2-yl)methyl]ethanamine?
The IUPAC name of N-[cyclopenten-1-yl-(5-nitrofuran-2-yl)methyl]ethanamine (CID 62080364) is N-[cyclopenten-1-yl-(5-nitrofuran-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[cyclopenten-1-yl-(5-nitrofuran-2-yl)methyl]ethanamine?
The canonical SMILES for N-[cyclopenten-1-yl-(5-nitrofuran-2-yl)methyl]ethanamine is CCNC(C1=CCCC1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[cyclopenten-1-yl-(5-nitrofuran-2-yl)methyl]ethanamine?
The InChIKey is AHGAOYYZGTTXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-2-13-12(9-5-3-4-6-9)10-7-8-11(17-10)14(15)16/h5,7-8,12-13H,2-4,6H2,1H3.
What are the key properties of N-[cyclopenten-1-yl-(5-nitrofuran-2-yl)methyl]ethanamine?
N-[cyclopenten-1-yl-(5-nitrofuran-2-yl)methyl]ethanamine has a molecular weight of 236.27 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopenten-1-yl-(5-nitrofuran-2-yl)methyl]ethanamine is sourced from PubChem (CID 62080364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).