[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-phenylmethanone

C17H17N3O3 — CID 2740757

IUPAC[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H17N3O3/c21-16(13-5-2-1-3-6-13)14-8-11-19(12-9-14)17-15(20(22)23)7-4-10-18-17/h1-7,10,14H,8-9,11-12H2
InChIKeyUVYZNMBECUPOTB-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.09
Rot. Bonds4

About [1-(3-nitro-2-pyridinyl)piperidin-4-yl]-phenylmethanone

[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-phenylmethanone (PubChem CID 2740757) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is [1-(3-nitro-2-pyridinyl)piperidin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-phenylmethanone
PubChem CID2740757
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H17N3O3/c21-16(13-5-2-1-3-6-13)14-8-11-19(12-9-14)17-15(20(22)23)7-4-10-18-17/h1-7,10,14H,8-9,11-12H2
InChIKeyUVYZNMBECUPOTB-UHFFFAOYSA-N
XLogP3.09
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-nitro-2-pyridinyl)piperidin-4-yl]-phenylmethanone?
The IUPAC name of [1-(3-nitro-2-pyridinyl)piperidin-4-yl]-phenylmethanone (CID 2740757) is [1-(3-nitro-2-pyridinyl)piperidin-4-yl]-phenylmethanone.
What is the SMILES notation for [1-(3-nitro-2-pyridinyl)piperidin-4-yl]-phenylmethanone?
The canonical SMILES for [1-(3-nitro-2-pyridinyl)piperidin-4-yl]-phenylmethanone is O=C(c1ccccc1)C1CCN(c2ncccc2[N+](=O)[O-])CC1.
What is the InChIKey of [1-(3-nitro-2-pyridinyl)piperidin-4-yl]-phenylmethanone?
The InChIKey is UVYZNMBECUPOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c21-16(13-5-2-1-3-6-13)14-8-11-19(12-9-14)17-15(20(22)23)7-4-10-18-17/h1-7,10,14H,8-9,11-12H2.
What are the key properties of [1-(3-nitro-2-pyridinyl)piperidin-4-yl]-phenylmethanone?
[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-phenylmethanone has a molecular weight of 311.34 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitro-2-pyridinyl)piperidin-4-yl]-phenylmethanone is sourced from PubChem (CID 2740757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).