(2S)-5-methoxy-2-methyl-6-[(E)-2-nitroprop-1-enyl]-2,3-dihydro-1-benzofuran

C13H15NO4 — CID 7116379

IUPAC(2S)-5-methoxy-2-methyl-6-[(E)-2-nitroprop-1-enyl]-2,3-dihydro-1-benzofuran
SMILESCOc1cc2c(cc1/C=C(\C)[N+](=O)[O-])O[C@@H](C)C2
InChIInChI=1S/C13H15NO4/c1-8(14(15)16)4-10-7-13-11(5-9(2)18-13)6-12(10)17-3/h4,6-7,9H,5H2,1-3H3/b8-4+/t9-/m0/s1
InChIKeyDBZWDPBKQWJZKV-SGDMMICCSA-N
MW249.27 g/mol
LogP2.66
Rot. Bonds3

About (2S)-5-methoxy-2-methyl-6-[(E)-2-nitroprop-1-enyl]-2,3-dihydro-1-benzofuran

(2S)-5-methoxy-2-methyl-6-[(E)-2-nitroprop-1-enyl]-2,3-dihydro-1-benzofuran (PubChem CID 7116379) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2S)-5-methoxy-2-methyl-6-[(E)-2-nitroprop-1-enyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name(2S)-5-methoxy-2-methyl-6-[(E)-2-nitroprop-1-enyl]-2,3-dihydro-1-benzofuran
PubChem CID7116379
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(2S)-5-methoxy-2-methyl-6-[(E)-2-nitroprop-1-enyl]-2,3-dihydro-1-benzofuran
SMILESCOc1cc2c(cc1/C=C(\C)[N+](=O)[O-])O[C@@H](C)C2
InChIInChI=1S/C13H15NO4/c1-8(14(15)16)4-10-7-13-11(5-9(2)18-13)6-12(10)17-3/h4,6-7,9H,5H2,1-3H3/b8-4+/t9-/m0/s1
InChIKeyDBZWDPBKQWJZKV-SGDMMICCSA-N
XLogP2.66
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-5-methoxy-2-methyl-6-[(E)-2-nitroprop-1-enyl]-2,3-dihydro-1-benzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(Z)-3-bromo-2-methylprop-1-enyl]-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran
CID 115349758
(2Z)-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]butan-1-amine
CID 113291906
(E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enenitrile
CID 115350048
1-(6-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 83882744
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylprop-2-enoic acid
CID 79727133
2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 83890473
5-methoxy-2-methyl-6,7-dinitro-2,3-dihydro-1-benzofuran
CID 4653208
6-(3-bromo-2-methylprop-1-enyl)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran
CID 79322608
(Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 7514992
(E)-4-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-propylbut-3-en-2-amine
CID 103092579
N-[(E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enyl]-2-methylpropan-2-amine
CID 115349777
1-[2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]ethanone
CID 113291875

Frequently Asked Questions

What is the IUPAC name of (2S)-5-methoxy-2-methyl-6-[(E)-2-nitroprop-1-enyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of (2S)-5-methoxy-2-methyl-6-[(E)-2-nitroprop-1-enyl]-2,3-dihydro-1-benzofuran (CID 7116379) is (2S)-5-methoxy-2-methyl-6-[(E)-2-nitroprop-1-enyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for (2S)-5-methoxy-2-methyl-6-[(E)-2-nitroprop-1-enyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for (2S)-5-methoxy-2-methyl-6-[(E)-2-nitroprop-1-enyl]-2,3-dihydro-1-benzofuran is COc1cc2c(cc1/C=C(\C)[N+](=O)[O-])O[C@@H](C)C2.
What is the InChIKey of (2S)-5-methoxy-2-methyl-6-[(E)-2-nitroprop-1-enyl]-2,3-dihydro-1-benzofuran?
The InChIKey is DBZWDPBKQWJZKV-SGDMMICCSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8(14(15)16)4-10-7-13-11(5-9(2)18-13)6-12(10)17-3/h4,6-7,9H,5H2,1-3H3/b8-4+/t9-/m0/s1.
What are the key properties of (2S)-5-methoxy-2-methyl-6-[(E)-2-nitroprop-1-enyl]-2,3-dihydro-1-benzofuran?
(2S)-5-methoxy-2-methyl-6-[(E)-2-nitroprop-1-enyl]-2,3-dihydro-1-benzofuran has a molecular weight of 249.27 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methoxy-2-methyl-6-[(E)-2-nitroprop-1-enyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 7116379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).