N-methyl-2-(2-nitrophenyl)sulfanyl-2,3-dihydro-1H-inden-1-amine

C16H16N2O2S — CID 64612170

IUPACN-methyl-2-(2-nitrophenyl)sulfanyl-2,3-dihydro-1H-inden-1-amine
SMILESCNC1c2ccccc2CC1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O2S/c1-17-16-12-7-3-2-6-11(12)10-15(16)21-14-9-5-4-8-13(14)18(19)20/h2-9,15-17H,10H2,1H3
InChIKeyCNEDBAHUOKXJIO-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.57
Rot. Bonds4

About N-methyl-2-(2-nitrophenyl)sulfanyl-2,3-dihydro-1H-inden-1-amine

N-methyl-2-(2-nitrophenyl)sulfanyl-2,3-dihydro-1H-inden-1-amine (PubChem CID 64612170) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-methyl-2-(2-nitrophenyl)sulfanyl-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound NameN-methyl-2-(2-nitrophenyl)sulfanyl-2,3-dihydro-1H-inden-1-amine
PubChem CID64612170
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC NameN-methyl-2-(2-nitrophenyl)sulfanyl-2,3-dihydro-1H-inden-1-amine
SMILESCNC1c2ccccc2CC1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O2S/c1-17-16-12-7-3-2-6-11(12)10-15(16)21-14-9-5-4-8-13(14)18(19)20/h2-9,15-17H,10H2,1H3
InChIKeyCNEDBAHUOKXJIO-UHFFFAOYSA-N
XLogP3.57
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.57
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-methyl-2-(2-nitrophenyl)sulfanyl-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of N-methyl-2-(2-nitrophenyl)sulfanyl-2,3-dihydro-1H-inden-1-amine (CID 64612170) is N-methyl-2-(2-nitrophenyl)sulfanyl-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for N-methyl-2-(2-nitrophenyl)sulfanyl-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for N-methyl-2-(2-nitrophenyl)sulfanyl-2,3-dihydro-1H-inden-1-amine is CNC1c2ccccc2CC1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-(2-nitrophenyl)sulfanyl-2,3-dihydro-1H-inden-1-amine?
The InChIKey is CNEDBAHUOKXJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-17-16-12-7-3-2-6-11(12)10-15(16)21-14-9-5-4-8-13(14)18(19)20/h2-9,15-17H,10H2,1H3.
What are the key properties of N-methyl-2-(2-nitrophenyl)sulfanyl-2,3-dihydro-1H-inden-1-amine?
N-methyl-2-(2-nitrophenyl)sulfanyl-2,3-dihydro-1H-inden-1-amine has a molecular weight of 300.38 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(2-nitrophenyl)sulfanyl-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 64612170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).