1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(2-nitrophenyl)ethanone

C15H13NO3S — CID 61055673

IUPAC1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])c1cc2c(s1)CCC2
InChIInChI=1S/C15H13NO3S/c17-13(15-9-11-5-3-7-14(11)20-15)8-10-4-1-2-6-12(10)16(18)19/h1-2,4,6,9H,3,5,7-8H2
InChIKeyNLODKVGADDMIQO-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.57
Rot. Bonds4

About 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(2-nitrophenyl)ethanone

1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(2-nitrophenyl)ethanone (PubChem CID 61055673) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(2-nitrophenyl)ethanone
PubChem CID61055673
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])c1cc2c(s1)CCC2
InChIInChI=1S/C15H13NO3S/c17-13(15-9-11-5-3-7-14(11)20-15)8-10-4-1-2-6-12(10)16(18)19/h1-2,4,6,9H,3,5,7-8H2
InChIKeyNLODKVGADDMIQO-UHFFFAOYSA-N
XLogP3.57
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.57
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'}

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Related Compounds

1-(4,5-dibromothiophen-2-yl)-2-(2-nitrophenyl)ethanone
CID 80536629
2-(2-nitrophenyl)-1-phenylethanone
CID 2754368
N-[(2-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2663634
2-(4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 61079517
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-methoxyphenyl)ethanone
CID 61077516
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-nitroaniline
CID 61209142
1,2-bis(2-nitrophenyl)ethanone
CID 2750227
2-amino-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 10657175
N-(6-chloro-3-nitro-2-pyridinyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 104820287
N'-[2-(4-nitrophenyl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9441691
(3-nitrophenyl) 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7926127
2-(5-bromo-2-pyridinyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone
CID 115801067

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(2-nitrophenyl)ethanone?
The IUPAC name of 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(2-nitrophenyl)ethanone (CID 61055673) is 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(2-nitrophenyl)ethanone.
What is the SMILES notation for 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(2-nitrophenyl)ethanone?
The canonical SMILES for 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(2-nitrophenyl)ethanone is O=C(Cc1ccccc1[N+](=O)[O-])c1cc2c(s1)CCC2.
What is the InChIKey of 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(2-nitrophenyl)ethanone?
The InChIKey is NLODKVGADDMIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c17-13(15-9-11-5-3-7-14(11)20-15)8-10-4-1-2-6-12(10)16(18)19/h1-2,4,6,9H,3,5,7-8H2.
What are the key properties of 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(2-nitrophenyl)ethanone?
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(2-nitrophenyl)ethanone has a molecular weight of 287.34 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(2-nitrophenyl)ethanone is sourced from PubChem (CID 61055673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).