(2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone

C13H16N2O4 — CID 68540547

IUPAC(2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)N1CCCCC1
InChIInChI=1S/C13H16N2O4/c1-19-12-9-10(15(17)18)5-6-11(12)13(16)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3
InChIKeyNIVHZCBDRCMYTK-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.23
Rot. Bonds3

About (2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone

(2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone (PubChem CID 68540547) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone
PubChem CID68540547
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)N1CCCCC1
InChIInChI=1S/C13H16N2O4/c1-19-12-9-10(15(17)18)5-6-11(12)13(16)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3
InChIKeyNIVHZCBDRCMYTK-UHFFFAOYSA-N
XLogP2.23
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.23
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'}

Analyze (2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-hydroxy-3-methylpyrrolidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone
CID 103357512
(4-hydroxy-3-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone
CID 114680210
[3-(chloromethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784734
(3-bromo-4-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone
CID 102962370
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784767
(4-bromo-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 78988655
2-(azepan-1-yl)-N-(2-methoxy-4-nitrophenyl)-2-oxoacetamide
CID 108512934
2-methoxy-4-nitrobenzoate
CID 6995516
(2R)-1-(azepan-1-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one
CID 26564246
[2-(hydroxymethyl)morpholin-4-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104783712
(4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 80701880
methyl 2-methoxy-4-nitrobenzoate
CID 10798535

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone?
The IUPAC name of (2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone (CID 68540547) is (2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone.
What is the SMILES notation for (2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone?
The canonical SMILES for (2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone is COc1cc([N+](=O)[O-])ccc1C(=O)N1CCCCC1.
What is the InChIKey of (2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone?
The InChIKey is NIVHZCBDRCMYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-19-12-9-10(15(17)18)5-6-11(12)13(16)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of (2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone?
(2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone has a molecular weight of 264.28 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone is sourced from PubChem (CID 68540547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).