(3S)-3-benzyl-3-methyl-5-nitro-2H-1-benzofuran

C16H15NO3 — CID 138978211

IUPAC(3S)-3-benzyl-3-methyl-5-nitro-2H-1-benzofuran
SMILESC[C@@]1(Cc2ccccc2)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H15NO3/c1-16(10-12-5-3-2-4-6-12)11-20-15-8-7-13(17(18)19)9-14(15)16/h2-9H,10-11H2,1H3/t16-/m1/s1
InChIKeySWGOSBCHRNHTKH-MRXNPFEDSA-N
MW269.30 g/mol
LogP3.49
Rot. Bonds3

About (3S)-3-benzyl-3-methyl-5-nitro-2H-1-benzofuran

(3S)-3-benzyl-3-methyl-5-nitro-2H-1-benzofuran (PubChem CID 138978211) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (3S)-3-benzyl-3-methyl-5-nitro-2H-1-benzofuran.

Molecular Properties

Compound Name(3S)-3-benzyl-3-methyl-5-nitro-2H-1-benzofuran
PubChem CID138978211
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(3S)-3-benzyl-3-methyl-5-nitro-2H-1-benzofuran
SMILESC[C@@]1(Cc2ccccc2)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H15NO3/c1-16(10-12-5-3-2-4-6-12)11-20-15-8-7-13(17(18)19)9-14(15)16/h2-9H,10-11H2,1H3/t16-/m1/s1
InChIKeySWGOSBCHRNHTKH-MRXNPFEDSA-N
XLogP3.49
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.49
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'}

Analyze (3S)-3-benzyl-3-methyl-5-nitro-2H-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

3-benzyl-3-methyl-N-(2-methylphenyl)-2H-1-benzofuran-5-carboxamide;ethane
CID 142619516
N-benzyl-N-[[(3S)-5-bromo-3-methyl-2H-1-benzofuran-3-yl]methyl]-1-phenylmethanamine
CID 166440188
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
N,N-dibenzyl-2-methyl-5-nitrobenzenesulfonamide
CID 2900051
4-amino-6-nitro-2,3-dihydrochromene-4-carboxylic acid
CID 82046102
2,2,4,4-tetramethyl-6-nitro-3H-chromene
CID 71376201
[3-(4-nitrophenyl)-2H-1-benzofuran-3-yl] acetate
CID 3918677
1,8-diiodo-4-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene
CID 15205272
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
11-benzyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine
CID 15439842
2-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane
CID 14086865
11,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene;11,25-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene;2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 161384789

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-3-methyl-5-nitro-2H-1-benzofuran?
The IUPAC name of (3S)-3-benzyl-3-methyl-5-nitro-2H-1-benzofuran (CID 138978211) is (3S)-3-benzyl-3-methyl-5-nitro-2H-1-benzofuran.
What is the SMILES notation for (3S)-3-benzyl-3-methyl-5-nitro-2H-1-benzofuran?
The canonical SMILES for (3S)-3-benzyl-3-methyl-5-nitro-2H-1-benzofuran is C[C@@]1(Cc2ccccc2)COc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (3S)-3-benzyl-3-methyl-5-nitro-2H-1-benzofuran?
The InChIKey is SWGOSBCHRNHTKH-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H15NO3/c1-16(10-12-5-3-2-4-6-12)11-20-15-8-7-13(17(18)19)9-14(15)16/h2-9H,10-11H2,1H3/t16-/m1/s1.
What are the key properties of (3S)-3-benzyl-3-methyl-5-nitro-2H-1-benzofuran?
(3S)-3-benzyl-3-methyl-5-nitro-2H-1-benzofuran has a molecular weight of 269.30 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-3-methyl-5-nitro-2H-1-benzofuran is sourced from PubChem (CID 138978211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).