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

C14H13BrN2O2S — CID 119123652

IUPAC4-bromo-N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine
SMILESO=[N+]([O-])c1cc(CNC2CCc3c(Br)cccc32)cs1
InChIInChI=1S/C14H13BrN2O2S/c15-12-3-1-2-11-10(12)4-5-13(11)16-7-9-6-14(17(18)19)20-8-9/h1-3,6,8,13,16H,4-5,7H2
InChIKeyRUOWTGXCSQQYMV-UHFFFAOYSA-N
MW353.24 g/mol
LogP4.20
Rot. Bonds4

About 4-bromo-N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine

4-bromo-N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine (PubChem CID 119123652) has the molecular formula C14H13BrN2O2S and a molecular weight of 353.24 g/mol. Its IUPAC name is 4-bromo-N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name4-bromo-N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine
PubChem CID119123652
Molecular FormulaC14H13BrN2O2S
Molecular Weight353.24 g/mol
Exact Mass351.99
IUPAC Name4-bromo-N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine
SMILESO=[N+]([O-])c1cc(CNC2CCc3c(Br)cccc32)cs1
InChIInChI=1S/C14H13BrN2O2S/c15-12-3-1-2-11-10(12)4-5-13(11)16-7-9-6-14(17(18)19)20-8-9/h1-3,6,8,13,16H,4-5,7H2
InChIKeyRUOWTGXCSQQYMV-UHFFFAOYSA-N
XLogP4.20
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 54.20
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 4-bromo-N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of 4-bromo-N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine (CID 119123652) is 4-bromo-N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for 4-bromo-N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for 4-bromo-N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine is O=[N+]([O-])c1cc(CNC2CCc3c(Br)cccc32)cs1.
What is the InChIKey of 4-bromo-N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine?
The InChIKey is RUOWTGXCSQQYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S/c15-12-3-1-2-11-10(12)4-5-13(11)16-7-9-6-14(17(18)19)20-8-9/h1-3,6,8,13,16H,4-5,7H2.
What are the key properties of 4-bromo-N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine?
4-bromo-N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine has a molecular weight of 353.24 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 119123652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).