3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2-nitrobenzonitrile

C15H13N3O2S — CID 104717738

IUPAC3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2-nitrobenzonitrile
SMILESN#Cc1cccc(NCc2cc3c(s2)CCC3)c1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O2S/c16-8-11-4-1-5-13(15(11)18(19)20)17-9-12-7-10-3-2-6-14(10)21-12/h1,4-5,7,17H,2-3,6,9H2
InChIKeyRHTAXEPANAFNJC-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.63
Rot. Bonds4

About 3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2-nitrobenzonitrile

3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2-nitrobenzonitrile (PubChem CID 104717738) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2-nitrobenzonitrile
PubChem CID104717738
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2-nitrobenzonitrile
SMILESN#Cc1cccc(NCc2cc3c(s2)CCC3)c1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O2S/c16-8-11-4-1-5-13(15(11)18(19)20)17-9-12-7-10-3-2-6-14(10)21-12/h1,4-5,7,17H,2-3,6,9H2
InChIKeyRHTAXEPANAFNJC-UHFFFAOYSA-N
XLogP3.63
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
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)-3-nitroaniline
CID 61208190
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-fluoro-2-nitroaniline
CID 115595646
6-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-nitropyrimidin-4-amine
CID 106194072
3-[(4-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
CID 114332529
3-[(4-ethylphenyl)methylamino]-2-nitrobenzonitrile
CID 106900130
2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-N-methylbenzenesulfonamide
CID 61208189
3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzonitrile
CID 61206641
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(4-nitrophenyl)ethanamine
CID 61206837
2-nitro-3-(1H-pyrazol-4-ylmethylamino)benzonitrile
CID 104717708
2-nitro-3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 104718033

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2-nitrobenzonitrile?
The IUPAC name of 3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2-nitrobenzonitrile (CID 104717738) is 3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2-nitrobenzonitrile.
What is the SMILES notation for 3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2-nitrobenzonitrile?
The canonical SMILES for 3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2-nitrobenzonitrile is N#Cc1cccc(NCc2cc3c(s2)CCC3)c1[N+](=O)[O-].
What is the InChIKey of 3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2-nitrobenzonitrile?
The InChIKey is RHTAXEPANAFNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c16-8-11-4-1-5-13(15(11)18(19)20)17-9-12-7-10-3-2-6-14(10)21-12/h1,4-5,7,17H,2-3,6,9H2.
What are the key properties of 3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2-nitrobenzonitrile?
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2-nitrobenzonitrile has a molecular weight of 299.36 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2-nitrobenzonitrile is sourced from PubChem (CID 104717738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).