5-(2-nitropent-1-enyl)-2,3-dihydro-1-benzofuran

C13H15NO3 — CID 54071203

IUPAC5-(2-nitropent-1-enyl)-2,3-dihydro-1-benzofuran
SMILESCCCC(=Cc1ccc2c(c1)CCO2)[N+](=O)[O-]
InChIInChI=1S/C13H15NO3/c1-2-3-12(14(15)16)9-10-4-5-13-11(8-10)6-7-17-13/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyMGOLYGMJIQIYMW-UHFFFAOYSA-N
MW233.27 g/mol
LogP3.04
Rot. Bonds4

About 5-(2-nitropent-1-enyl)-2,3-dihydro-1-benzofuran

5-(2-nitropent-1-enyl)-2,3-dihydro-1-benzofuran (PubChem CID 54071203) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 5-(2-nitropent-1-enyl)-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-(2-nitropent-1-enyl)-2,3-dihydro-1-benzofuran
PubChem CID54071203
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name5-(2-nitropent-1-enyl)-2,3-dihydro-1-benzofuran
SMILESCCCC(=Cc1ccc2c(c1)CCO2)[N+](=O)[O-]
InChIInChI=1S/C13H15NO3/c1-2-3-12(14(15)16)9-10-4-5-13-11(8-10)6-7-17-13/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyMGOLYGMJIQIYMW-UHFFFAOYSA-N
XLogP3.04
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 53.04
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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Related Compounds

6-[(E)-4-methyl-2-nitropent-1-enyl]-2,3-dihydro-1,4-benzodioxine
CID 55112423
ethyl 2-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-3-oxobutanoate
CID 162719034
N-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enyl]acetamide
CID 169465576
propyl 3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate
CID 112725026
(E)-2-(2,3-dihydro-1-benzofuran-5-yl)ethenol
CID 90352085
ethyl 4-(2,3-dihydro-1-benzofuran-5-yl)but-3-enoate
CID 170796261
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pentanamide
CID 110787032
3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 74868098
6-(2-nitroethenyl)-3,4-dihydro-2H-chromene
CID 3290864
6-[(Z)-3-methyl-2-nitrobut-1-enyl]-2,3-dihydro-1,4-benzodioxine
CID 115347740
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-hydroxy-2-methylpentyl)prop-2-enamide
CID 103713325
1-(2,3-dihydro-1-benzofuran-5-yl)undecan-1-one
CID 102469747

Frequently Asked Questions

What is the IUPAC name of 5-(2-nitropent-1-enyl)-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-(2-nitropent-1-enyl)-2,3-dihydro-1-benzofuran (CID 54071203) is 5-(2-nitropent-1-enyl)-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-(2-nitropent-1-enyl)-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-(2-nitropent-1-enyl)-2,3-dihydro-1-benzofuran is CCCC(=Cc1ccc2c(c1)CCO2)[N+](=O)[O-].
What is the InChIKey of 5-(2-nitropent-1-enyl)-2,3-dihydro-1-benzofuran?
The InChIKey is MGOLYGMJIQIYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-3-12(14(15)16)9-10-4-5-13-11(8-10)6-7-17-13/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of 5-(2-nitropent-1-enyl)-2,3-dihydro-1-benzofuran?
5-(2-nitropent-1-enyl)-2,3-dihydro-1-benzofuran has a molecular weight of 233.27 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-nitropent-1-enyl)-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 54071203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).