1-(3-nitrophenyl)-2-piperidin-1-ylpropan-1-one

C14H18N2O3 — CID 45141809

IUPAC1-(3-nitrophenyl)-2-piperidin-1-ylpropan-1-one
SMILESCC(C(=O)c1cccc([N+](=O)[O-])c1)N1CCCCC1
InChIInChI=1S/C14H18N2O3/c1-11(15-8-3-2-4-9-15)14(17)12-6-5-7-13(10-12)16(18)19/h5-7,10-11H,2-4,8-9H2,1H3
InChIKeyLTLFRBMKBHQUTH-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.65
Rot. Bonds4

About 1-(3-nitrophenyl)-2-piperidin-1-ylpropan-1-one

1-(3-nitrophenyl)-2-piperidin-1-ylpropan-1-one (PubChem CID 45141809) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-2-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(3-nitrophenyl)-2-piperidin-1-ylpropan-1-one
PubChem CID45141809
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name1-(3-nitrophenyl)-2-piperidin-1-ylpropan-1-one
SMILESCC(C(=O)c1cccc([N+](=O)[O-])c1)N1CCCCC1
InChIInChI=1S/C14H18N2O3/c1-11(15-8-3-2-4-9-15)14(17)12-6-5-7-13(10-12)16(18)19/h5-7,10-11H,2-4,8-9H2,1H3
InChIKeyLTLFRBMKBHQUTH-UHFFFAOYSA-N
XLogP2.65
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.65
H-Bond Donors ≤ 50
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-(3-nitrophenyl)-2-piperidin-1-ylpropan-1-one?
The IUPAC name of 1-(3-nitrophenyl)-2-piperidin-1-ylpropan-1-one (CID 45141809) is 1-(3-nitrophenyl)-2-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 1-(3-nitrophenyl)-2-piperidin-1-ylpropan-1-one?
The canonical SMILES for 1-(3-nitrophenyl)-2-piperidin-1-ylpropan-1-one is CC(C(=O)c1cccc([N+](=O)[O-])c1)N1CCCCC1.
What is the InChIKey of 1-(3-nitrophenyl)-2-piperidin-1-ylpropan-1-one?
The InChIKey is LTLFRBMKBHQUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-11(15-8-3-2-4-9-15)14(17)12-6-5-7-13(10-12)16(18)19/h5-7,10-11H,2-4,8-9H2,1H3.
What are the key properties of 1-(3-nitrophenyl)-2-piperidin-1-ylpropan-1-one?
1-(3-nitrophenyl)-2-piperidin-1-ylpropan-1-one has a molecular weight of 262.31 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-2-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 45141809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).