1-(3,3-dimethyl-6-nitroinden-1-yl)piperidin-2-one

C16H18N2O3 — CID 14896386

IUPAC1-(3,3-dimethyl-6-nitroinden-1-yl)piperidin-2-one
SMILESCC1(C)C=C(N2CCCCC2=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H18N2O3/c1-16(2)10-14(17-8-4-3-5-15(17)19)12-9-11(18(20)21)6-7-13(12)16/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyLVVSRLSKXZOMBF-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.24
Rot. Bonds2

About 1-(3,3-dimethyl-6-nitroinden-1-yl)piperidin-2-one

1-(3,3-dimethyl-6-nitroinden-1-yl)piperidin-2-one (PubChem CID 14896386) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-(3,3-dimethyl-6-nitroinden-1-yl)piperidin-2-one.

Molecular Properties

Compound Name1-(3,3-dimethyl-6-nitroinden-1-yl)piperidin-2-one
PubChem CID14896386
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-(3,3-dimethyl-6-nitroinden-1-yl)piperidin-2-one
SMILESCC1(C)C=C(N2CCCCC2=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H18N2O3/c1-16(2)10-14(17-8-4-3-5-15(17)19)12-9-11(18(20)21)6-7-13(12)16/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyLVVSRLSKXZOMBF-UHFFFAOYSA-N
XLogP3.24
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3,3-dimethyl-6-nitroinden-1-yl)piperidin-2-one?
The IUPAC name of 1-(3,3-dimethyl-6-nitroinden-1-yl)piperidin-2-one (CID 14896386) is 1-(3,3-dimethyl-6-nitroinden-1-yl)piperidin-2-one.
What is the SMILES notation for 1-(3,3-dimethyl-6-nitroinden-1-yl)piperidin-2-one?
The canonical SMILES for 1-(3,3-dimethyl-6-nitroinden-1-yl)piperidin-2-one is CC1(C)C=C(N2CCCCC2=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-(3,3-dimethyl-6-nitroinden-1-yl)piperidin-2-one?
The InChIKey is LVVSRLSKXZOMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-16(2)10-14(17-8-4-3-5-15(17)19)12-9-11(18(20)21)6-7-13(12)16/h6-7,9-10H,3-5,8H2,1-2H3.
What are the key properties of 1-(3,3-dimethyl-6-nitroinden-1-yl)piperidin-2-one?
1-(3,3-dimethyl-6-nitroinden-1-yl)piperidin-2-one has a molecular weight of 286.33 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-6-nitroinden-1-yl)piperidin-2-one is sourced from PubChem (CID 14896386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).