2-ethyl-5-(4-methyl-2-nitropent-1-enyl)furan

C12H17NO3 — CID 76948866

IUPAC2-ethyl-5-(4-methyl-2-nitropent-1-enyl)furan
SMILESCCc1ccc(C=C(CC(C)C)[N+](=O)[O-])o1
InChIInChI=1S/C12H17NO3/c1-4-11-5-6-12(16-11)8-10(13(14)15)7-9(2)3/h5-6,8-9H,4,7H2,1-3H3
InChIKeySDRYKJRZZFLKQZ-UHFFFAOYSA-N
MW223.27 g/mol
LogP3.51
Rot. Bonds5

About 2-ethyl-5-(4-methyl-2-nitropent-1-enyl)furan

2-ethyl-5-(4-methyl-2-nitropent-1-enyl)furan (PubChem CID 76948866) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-ethyl-5-(4-methyl-2-nitropent-1-enyl)furan.

Molecular Properties

Compound Name2-ethyl-5-(4-methyl-2-nitropent-1-enyl)furan
PubChem CID76948866
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-ethyl-5-(4-methyl-2-nitropent-1-enyl)furan
SMILESCCc1ccc(C=C(CC(C)C)[N+](=O)[O-])o1
InChIInChI=1S/C12H17NO3/c1-4-11-5-6-12(16-11)8-10(13(14)15)7-9(2)3/h5-6,8-9H,4,7H2,1-3H3
InChIKeySDRYKJRZZFLKQZ-UHFFFAOYSA-N
XLogP3.51
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-ethyl-5-(4-methyl-2-nitropent-1-enyl)furan?
The IUPAC name of 2-ethyl-5-(4-methyl-2-nitropent-1-enyl)furan (CID 76948866) is 2-ethyl-5-(4-methyl-2-nitropent-1-enyl)furan.
What is the SMILES notation for 2-ethyl-5-(4-methyl-2-nitropent-1-enyl)furan?
The canonical SMILES for 2-ethyl-5-(4-methyl-2-nitropent-1-enyl)furan is CCc1ccc(C=C(CC(C)C)[N+](=O)[O-])o1.
What is the InChIKey of 2-ethyl-5-(4-methyl-2-nitropent-1-enyl)furan?
The InChIKey is SDRYKJRZZFLKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-4-11-5-6-12(16-11)8-10(13(14)15)7-9(2)3/h5-6,8-9H,4,7H2,1-3H3.
What are the key properties of 2-ethyl-5-(4-methyl-2-nitropent-1-enyl)furan?
2-ethyl-5-(4-methyl-2-nitropent-1-enyl)furan has a molecular weight of 223.27 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(4-methyl-2-nitropent-1-enyl)furan is sourced from PubChem (CID 76948866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).