2-[(4-nitrophenyl)methyl]-3-sulfanyl-4,5,6,7-tetrahydro-3H-isoindol-1-one

C15H16N2O3S — CID 141173934

IUPAC2-[(4-nitrophenyl)methyl]-3-sulfanyl-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILESO=C1C2=C(CCCC2)C(S)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16N2O3S/c18-14-12-3-1-2-4-13(12)15(21)16(14)9-10-5-7-11(8-6-10)17(19)20/h5-8,15,21H,1-4,9H2
InChIKeyUCGBRSKFBDNCIS-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.06
Rot. Bonds3

About 2-[(4-nitrophenyl)methyl]-3-sulfanyl-4,5,6,7-tetrahydro-3H-isoindol-1-one

2-[(4-nitrophenyl)methyl]-3-sulfanyl-4,5,6,7-tetrahydro-3H-isoindol-1-one (PubChem CID 141173934) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methyl]-3-sulfanyl-4,5,6,7-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methyl]-3-sulfanyl-4,5,6,7-tetrahydro-3H-isoindol-1-one
PubChem CID141173934
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name2-[(4-nitrophenyl)methyl]-3-sulfanyl-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILESO=C1C2=C(CCCC2)C(S)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16N2O3S/c18-14-12-3-1-2-4-13(12)15(21)16(14)9-10-5-7-11(8-6-10)17(19)20/h5-8,15,21H,1-4,9H2
InChIKeyUCGBRSKFBDNCIS-UHFFFAOYSA-N
XLogP3.06
TPSA63.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.06
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methyl]-3-sulfanyl-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The IUPAC name of 2-[(4-nitrophenyl)methyl]-3-sulfanyl-4,5,6,7-tetrahydro-3H-isoindol-1-one (CID 141173934) is 2-[(4-nitrophenyl)methyl]-3-sulfanyl-4,5,6,7-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for 2-[(4-nitrophenyl)methyl]-3-sulfanyl-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for 2-[(4-nitrophenyl)methyl]-3-sulfanyl-4,5,6,7-tetrahydro-3H-isoindol-1-one is O=C1C2=C(CCCC2)C(S)N1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(4-nitrophenyl)methyl]-3-sulfanyl-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The InChIKey is UCGBRSKFBDNCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c18-14-12-3-1-2-4-13(12)15(21)16(14)9-10-5-7-11(8-6-10)17(19)20/h5-8,15,21H,1-4,9H2.
What are the key properties of 2-[(4-nitrophenyl)methyl]-3-sulfanyl-4,5,6,7-tetrahydro-3H-isoindol-1-one?
2-[(4-nitrophenyl)methyl]-3-sulfanyl-4,5,6,7-tetrahydro-3H-isoindol-1-one has a molecular weight of 304.37 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methyl]-3-sulfanyl-4,5,6,7-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 141173934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).