N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3-nitrobenzamide

C17H16N2O4 — CID 51938161

IUPACN-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NC[C@@H]2Cc3ccccc3O2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O4/c1-11-14(6-4-7-15(11)19(21)22)17(20)18-10-13-9-12-5-2-3-8-16(12)23-13/h2-8,13H,9-10H2,1H3,(H,18,20)/t13-/m0/s1
InChIKeyXGKCNBDIBBVJQQ-ZDUSSCGKSA-N
MW312.33 g/mol
LogP2.64
Rot. Bonds4

About N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3-nitrobenzamide

N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3-nitrobenzamide (PubChem CID 51938161) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3-nitrobenzamide
PubChem CID51938161
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC NameN-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NC[C@@H]2Cc3ccccc3O2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O4/c1-11-14(6-4-7-15(11)19(21)22)17(20)18-10-13-9-12-5-2-3-8-16(12)23-13/h2-8,13H,9-10H2,1H3,(H,18,20)/t13-/m0/s1
InChIKeyXGKCNBDIBBVJQQ-ZDUSSCGKSA-N
XLogP2.64
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
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 N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3-nitrobenzamide 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

N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-hydroxy-3-nitrobenzamide
CID 99628312
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-fluoro-3-methylbenzamide
CID 80710892
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111948865
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-nitrophenyl)methyl]urea
CID 86855198
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7560404
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methyl-3-nitroaniline
CID 62912118
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 37294905
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-2-nitrobenzamide
CID 7924835
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
2-amino-5-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzamide
CID 61140365
N-[(2-chlorocyclopentyl)methyl]-2-methyl-3-nitrobenzamide
CID 114303186

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3-nitrobenzamide (CID 51938161) is N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NC[C@@H]2Cc3ccccc3O2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3-nitrobenzamide?
The InChIKey is XGKCNBDIBBVJQQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-11-14(6-4-7-15(11)19(21)22)17(20)18-10-13-9-12-5-2-3-8-16(12)23-13/h2-8,13H,9-10H2,1H3,(H,18,20)/t13-/m0/s1.
What are the key properties of N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3-nitrobenzamide?
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3-nitrobenzamide has a molecular weight of 312.33 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 51938161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).