N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine

C14H14N2O2S — CID 103830677

IUPACN-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine
SMILESO=[N+]([O-])c1cc(CNC2Cc3ccccc3C2)cs1
InChIInChI=1S/C14H14N2O2S/c17-16(18)14-5-10(9-19-14)8-15-13-6-11-3-1-2-4-12(11)7-13/h1-5,9,13,15H,6-8H2
InChIKeyOJPKSJMGBYAEIM-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.91
Rot. Bonds4

About N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine

N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine (PubChem CID 103830677) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine.

Molecular Properties

Compound NameN-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine
PubChem CID103830677
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC NameN-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine
SMILESO=[N+]([O-])c1cc(CNC2Cc3ccccc3C2)cs1
InChIInChI=1S/C14H14N2O2S/c17-16(18)14-5-10(9-19-14)8-15-13-6-11-3-1-2-4-12(11)7-13/h1-5,9,13,15H,6-8H2
InChIKeyOJPKSJMGBYAEIM-UHFFFAOYSA-N
XLogP2.91
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.91
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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Frequently Asked Questions

What is the IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine?
The IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine (CID 103830677) is N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine.
What is the SMILES notation for N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine?
The canonical SMILES for N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine is O=[N+]([O-])c1cc(CNC2Cc3ccccc3C2)cs1.
What is the InChIKey of N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine?
The InChIKey is OJPKSJMGBYAEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c17-16(18)14-5-10(9-19-14)8-15-13-6-11-3-1-2-4-12(11)7-13/h1-5,9,13,15H,6-8H2.
What are the key properties of N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine?
N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine has a molecular weight of 274.35 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine is sourced from PubChem (CID 103830677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).