1-(2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl)piperidin-2-one

C16H20N2O4 — CID 14896385

IUPAC1-(2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl)piperidin-2-one
SMILESCC1(C)c2ccc([N+](=O)[O-])cc2C(N2CCCCC2=O)C1O
InChIInChI=1S/C16H20N2O4/c1-16(2)12-7-6-10(18(21)22)9-11(12)14(15(16)20)17-8-4-3-5-13(17)19/h6-7,9,14-15,20H,3-5,8H2,1-2H3
InChIKeyWULZRCBWLBUOSA-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.30
Rot. Bonds2

About 1-(2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl)piperidin-2-one

1-(2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl)piperidin-2-one (PubChem CID 14896385) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 1-(2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl)piperidin-2-one.

Molecular Properties

Compound Name1-(2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl)piperidin-2-one
PubChem CID14896385
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name1-(2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl)piperidin-2-one
SMILESCC1(C)c2ccc([N+](=O)[O-])cc2C(N2CCCCC2=O)C1O
InChIInChI=1S/C16H20N2O4/c1-16(2)12-7-6-10(18(21)22)9-11(12)14(15(16)20)17-8-4-3-5-13(17)19/h6-7,9,14-15,20H,3-5,8H2,1-2H3
InChIKeyWULZRCBWLBUOSA-UHFFFAOYSA-N
XLogP2.30
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.30
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 1-(2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl)piperidin-2-one?
The IUPAC name of 1-(2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl)piperidin-2-one (CID 14896385) is 1-(2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl)piperidin-2-one.
What is the SMILES notation for 1-(2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl)piperidin-2-one?
The canonical SMILES for 1-(2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl)piperidin-2-one is CC1(C)c2ccc([N+](=O)[O-])cc2C(N2CCCCC2=O)C1O.
What is the InChIKey of 1-(2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl)piperidin-2-one?
The InChIKey is WULZRCBWLBUOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-16(2)12-7-6-10(18(21)22)9-11(12)14(15(16)20)17-8-4-3-5-13(17)19/h6-7,9,14-15,20H,3-5,8H2,1-2H3.
What are the key properties of 1-(2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl)piperidin-2-one?
1-(2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl)piperidin-2-one has a molecular weight of 304.35 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl)piperidin-2-one is sourced from PubChem (CID 14896385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).