N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-nitroaniline

C14H14N2O2S — CID 61208190

IUPACN-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-nitroaniline
SMILESO=[N+]([O-])c1cccc(NCc2cc3c(s2)CCC3)c1
InChIInChI=1S/C14H14N2O2S/c17-16(18)12-5-2-4-11(8-12)15-9-13-7-10-3-1-6-14(10)19-13/h2,4-5,7-8,15H,1,3,6,9H2
InChIKeyBPHVZWJHEZGAGX-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.76
Rot. Bonds4

About N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-nitroaniline

N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-nitroaniline (PubChem CID 61208190) 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)-3-nitroaniline.

Molecular Properties

Compound NameN-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-nitroaniline
PubChem CID61208190
Molecular FormulaC14H14N2O2S
Molecular Weight274.34 g/mol
Exact Mass274.08
IUPAC NameN-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-nitroaniline
SMILESO=[N+]([O-])c1cccc(NCc2cc3c(s2)CCC3)c1
InChIInChI=1S/C14H14N2O2S/c17-16(18)12-5-2-4-11(8-12)15-9-13-7-10-3-1-6-14(10)19-13/h2,4-5,7-8,15H,1,3,6,9H2
InChIKeyBPHVZWJHEZGAGX-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'}

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Related Compounds

N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-nitroaniline
CID 61209142
N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitroaniline
CID 65245480
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2-nitrobenzonitrile
CID 104717738
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-fluoro-2-nitroaniline
CID 115595646
5-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-nitroaniline
CID 115469621
3-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-nitroaniline
CID 54883766
[1-(3-nitroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4676158
3-nitro-N-(thiophen-3-ylmethyl)aniline
CID 43717961
N-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-3-nitroaniline
CID 97332599
3-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 54967768
N-[(4-tert-butylphenyl)methyl]-3-nitroaniline
CID 43425281

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-nitroaniline?
The IUPAC name of N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-nitroaniline (CID 61208190) is N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-nitroaniline.
What is the SMILES notation for N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-nitroaniline?
The canonical SMILES for N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-nitroaniline is O=[N+]([O-])c1cccc(NCc2cc3c(s2)CCC3)c1.
What is the InChIKey of N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-nitroaniline?
The InChIKey is BPHVZWJHEZGAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c17-16(18)12-5-2-4-11(8-12)15-9-13-7-10-3-1-6-14(10)19-13/h2,4-5,7-8,15H,1,3,6,9H2.
What are the key properties of N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-nitroaniline?
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-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)-3-nitroaniline is sourced from PubChem (CID 61208190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).