N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-nitroaniline

C14H14N2O2S — CID 61209142

IUPACN-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1NCc1cc2c(s1)CCC2
InChIInChI=1S/C14H14N2O2S/c17-16(18)13-6-2-1-5-12(13)15-9-11-8-10-4-3-7-14(10)19-11/h1-2,5-6,8,15H,3-4,7,9H2
InChIKeyYRXFVBZUJVGRHA-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.76
Rot. Bonds4

About N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-nitroaniline

N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-nitroaniline (PubChem CID 61209142) has the molecular formula C14H14N2O2S and a molecular weight of 274.34 g/mol. Its IUPAC name is N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-nitroaniline.

Molecular Properties

Compound NameN-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-nitroaniline
PubChem CID61209142
Molecular FormulaC14H14N2O2S
Molecular Weight274.34 g/mol
Exact Mass274.08
IUPAC NameN-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1NCc1cc2c(s1)CCC2
InChIInChI=1S/C14H14N2O2S/c17-16(18)13-6-2-1-5-12(13)15-9-11-8-10-4-3-7-14(10)19-11/h1-2,5-6,8,15H,3-4,7,9H2
InChIKeyYRXFVBZUJVGRHA-UHFFFAOYSA-N
XLogP3.76
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.76
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-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-nitroaniline 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

5-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-nitroaniline
CID 115469621
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-fluoro-2-nitroaniline
CID 115595646
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2-nitrobenzonitrile
CID 104717738
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-nitroaniline
CID 61208190
2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-N-methylbenzenesulfonamide
CID 61208189
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-nitroaniline
CID 102832918
6-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-nitropyrimidin-4-amine
CID 106194072
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(2-nitrophenyl)ethanone
CID 61055673
N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-nitroaniline
CID 62096511
[3-[(2-nitroanilino)methyl]phenyl]methanol
CID 63312075
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-6-methylpyridin-2-amine
CID 61208380
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline
CID 33106856

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-nitroaniline?
The IUPAC name of N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-nitroaniline (CID 61209142) is N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-nitroaniline.
What is the SMILES notation for N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-nitroaniline?
The canonical SMILES for N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-nitroaniline is O=[N+]([O-])c1ccccc1NCc1cc2c(s1)CCC2.
What is the InChIKey of N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-nitroaniline?
The InChIKey is YRXFVBZUJVGRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c17-16(18)13-6-2-1-5-12(13)15-9-11-8-10-4-3-7-14(10)19-11/h1-2,5-6,8,15H,3-4,7,9H2.
What are the key properties of N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-nitroaniline?
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-nitroaniline has a molecular weight of 274.34 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-nitroaniline is sourced from PubChem (CID 61209142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).