2-but-3-enyl-2-methyl-5-nitro-3H-1-benzofuran

C13H15NO3 — CID 102583772

IUPAC2-but-3-enyl-2-methyl-5-nitro-3H-1-benzofuran
SMILESC=CCCC1(C)Cc2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C13H15NO3/c1-3-4-7-13(2)9-10-8-11(14(15)16)5-6-12(10)17-13/h3,5-6,8H,1,4,7,9H2,2H3
InChIKeyXDMVPXFEHDSBHR-UHFFFAOYSA-N
MW233.27 g/mol
LogP3.25
Rot. Bonds4

About 2-but-3-enyl-2-methyl-5-nitro-3H-1-benzofuran

2-but-3-enyl-2-methyl-5-nitro-3H-1-benzofuran (PubChem CID 102583772) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-but-3-enyl-2-methyl-5-nitro-3H-1-benzofuran.

Molecular Properties

Compound Name2-but-3-enyl-2-methyl-5-nitro-3H-1-benzofuran
PubChem CID102583772
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-but-3-enyl-2-methyl-5-nitro-3H-1-benzofuran
SMILESC=CCCC1(C)Cc2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C13H15NO3/c1-3-4-7-13(2)9-10-8-11(14(15)16)5-6-12(10)17-13/h3,5-6,8H,1,4,7,9H2,2H3
InChIKeyXDMVPXFEHDSBHR-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(2-methyl-5-nitro-3H-1-benzofuran-2-yl)methyl]-N-propylpropan-1-amine
CID 135004711
2,5-dinitro-3H-1-benzofuran-2-carboxylic acid
CID 152563895
5a,6,10b-trimethyl-2-nitro-11H-chromeno[2,3-b]indole
CID 139243709
6-chloro-2-ethyl-2-methyl-5-nitro-3H-1-benzofuran
CID 129284440
2-nitro-11-prop-2-enyl-10,12-dihydrobenzo[b][1,5]benzoxazocine
CID 15439841
9-methyl-4-nitro-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 106460316
ethane;2-ethyl-2,5-dimethyl-3H-1-benzofuran
CID 145338574
2-ethyl-6-nitro-3,4-dihydro-2H-chromene
CID 118021532
2-methyl-4-nitro-N,N-bis(prop-2-enyl)aniline
CID 11379268
2-(2-methyl-5-nitro-1,3-benzodioxol-2-yl)ethanol
CID 86089329
3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one
CID 25172407
2-methyl-5-nitro-1,3-dihydroinden-2-ol
CID 58734212

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-2-methyl-5-nitro-3H-1-benzofuran?
The IUPAC name of 2-but-3-enyl-2-methyl-5-nitro-3H-1-benzofuran (CID 102583772) is 2-but-3-enyl-2-methyl-5-nitro-3H-1-benzofuran.
What is the SMILES notation for 2-but-3-enyl-2-methyl-5-nitro-3H-1-benzofuran?
The canonical SMILES for 2-but-3-enyl-2-methyl-5-nitro-3H-1-benzofuran is C=CCCC1(C)Cc2cc([N+](=O)[O-])ccc2O1.
What is the InChIKey of 2-but-3-enyl-2-methyl-5-nitro-3H-1-benzofuran?
The InChIKey is XDMVPXFEHDSBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-4-7-13(2)9-10-8-11(14(15)16)5-6-12(10)17-13/h3,5-6,8H,1,4,7,9H2,2H3.
What are the key properties of 2-but-3-enyl-2-methyl-5-nitro-3H-1-benzofuran?
2-but-3-enyl-2-methyl-5-nitro-3H-1-benzofuran has a molecular weight of 233.27 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-2-methyl-5-nitro-3H-1-benzofuran is sourced from PubChem (CID 102583772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).