[2-(3-methylpiperidin-1-yl)-5-nitrophenyl]-phenylmethanone

C19H20N2O3 — CID 2943798

IUPAC[2-(3-methylpiperidin-1-yl)-5-nitrophenyl]-phenylmethanone
SMILESCC1CCCN(c2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2)C1
InChIInChI=1S/C19H20N2O3/c1-14-6-5-11-20(13-14)18-10-9-16(21(23)24)12-17(18)19(22)15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3
InChIKeyWLMPLRZXYPAGIS-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.06
Rot. Bonds4

About [2-(3-methylpiperidin-1-yl)-5-nitrophenyl]-phenylmethanone

[2-(3-methylpiperidin-1-yl)-5-nitrophenyl]-phenylmethanone (PubChem CID 2943798) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is [2-(3-methylpiperidin-1-yl)-5-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-(3-methylpiperidin-1-yl)-5-nitrophenyl]-phenylmethanone
PubChem CID2943798
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name[2-(3-methylpiperidin-1-yl)-5-nitrophenyl]-phenylmethanone
SMILESCC1CCCN(c2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2)C1
InChIInChI=1S/C19H20N2O3/c1-14-6-5-11-20(13-14)18-10-9-16(21(23)24)12-17(18)19(22)15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3
InChIKeyWLMPLRZXYPAGIS-UHFFFAOYSA-N
XLogP4.06
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 [2-(3-methylpiperidin-1-yl)-5-nitrophenyl]-phenylmethanone?
The IUPAC name of [2-(3-methylpiperidin-1-yl)-5-nitrophenyl]-phenylmethanone (CID 2943798) is [2-(3-methylpiperidin-1-yl)-5-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [2-(3-methylpiperidin-1-yl)-5-nitrophenyl]-phenylmethanone?
The canonical SMILES for [2-(3-methylpiperidin-1-yl)-5-nitrophenyl]-phenylmethanone is CC1CCCN(c2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2)C1.
What is the InChIKey of [2-(3-methylpiperidin-1-yl)-5-nitrophenyl]-phenylmethanone?
The InChIKey is WLMPLRZXYPAGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-14-6-5-11-20(13-14)18-10-9-16(21(23)24)12-17(18)19(22)15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3.
What are the key properties of [2-(3-methylpiperidin-1-yl)-5-nitrophenyl]-phenylmethanone?
[2-(3-methylpiperidin-1-yl)-5-nitrophenyl]-phenylmethanone has a molecular weight of 324.38 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylpiperidin-1-yl)-5-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 2943798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).