(4-methylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone

C19H20N2O3 — CID 2899437

IUPAC(4-methylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
SMILESCc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1
InChIInChI=1S/C19H20N2O3/c1-14-5-7-15(8-6-14)19(22)17-13-16(21(23)24)9-10-18(17)20-11-3-2-4-12-20/h5-10,13H,2-4,11-12H2,1H3
InChIKeyKYUNCRLYSFICHA-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.12
Rot. Bonds4

About (4-methylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone

(4-methylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone (PubChem CID 2899437) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is (4-methylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name(4-methylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
PubChem CID2899437
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name(4-methylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
SMILESCc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1
InChIInChI=1S/C19H20N2O3/c1-14-5-7-15(8-6-14)19(22)17-13-16(21(23)24)9-10-18(17)20-11-3-2-4-12-20/h5-10,13H,2-4,11-12H2,1H3
InChIKeyKYUNCRLYSFICHA-UHFFFAOYSA-N
XLogP4.12
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 ≤ 54.12
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 (4-methylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone?
The IUPAC name of (4-methylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone (CID 2899437) is (4-methylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone.
What is the SMILES notation for (4-methylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone?
The canonical SMILES for (4-methylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone is Cc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1.
What is the InChIKey of (4-methylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone?
The InChIKey is KYUNCRLYSFICHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-14-5-7-15(8-6-14)19(22)17-13-16(21(23)24)9-10-18(17)20-11-3-2-4-12-20/h5-10,13H,2-4,11-12H2,1H3.
What are the key properties of (4-methylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone?
(4-methylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone has a molecular weight of 324.38 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone is sourced from PubChem (CID 2899437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).