butyl 5-(2-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C17H22N2O5 — CID 178084252

IUPACbutyl 5-(2-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCCCOC(=O)N1CCC=C(c2ccc([N+](=O)[O-])cc2OC)C1
InChIInChI=1S/C17H22N2O5/c1-3-4-10-24-17(20)18-9-5-6-13(12-18)15-8-7-14(19(21)22)11-16(15)23-2/h6-8,11H,3-5,9-10,12H2,1-2H3
InChIKeyICMGOHFKMXDOFO-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.63
Rot. Bonds6

About butyl 5-(2-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

butyl 5-(2-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 178084252) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is butyl 5-(2-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebutyl 5-(2-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID178084252
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Namebutyl 5-(2-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCCCOC(=O)N1CCC=C(c2ccc([N+](=O)[O-])cc2OC)C1
InChIInChI=1S/C17H22N2O5/c1-3-4-10-24-17(20)18-9-5-6-13(12-18)15-8-7-14(19(21)22)11-16(15)23-2/h6-8,11H,3-5,9-10,12H2,1-2H3
InChIKeyICMGOHFKMXDOFO-UHFFFAOYSA-N
XLogP3.63
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze butyl 5-(2-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate 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

tert-butyl 3-(2-methoxy-4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate
CID 134589298
2-methoxy-4-nitrobenzoic acid;undecanoic acid
CID 174440051
butyl 5-nitroindole-1-carboxylate
CID 174572315
butyl 4-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzoate
CID 7984528
1-O-ethyl 4-O-[4-(4-nitrophenyl)butyl] piperazine-1,4-dicarboxylate
CID 6733776
N-butyl-2-methoxy-4-nitroaniline
CID 43720101
N-(2-methoxy-4-nitrophenyl)octadecanamide
CID 108745127
N-(2-methoxy-4-nitrophenyl)undecanamide
CID 4164516
[4-(5-nitro-2-pentoxybenzoyl)piperazin-1-yl]-(5-nitro-2-pentoxyphenyl)methanone
CID 3406813
4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 19170787
butyl N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]carbamate
CID 108574073
4-butoxy-3-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 2213710

Frequently Asked Questions

What is the IUPAC name of butyl 5-(2-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of butyl 5-(2-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 178084252) is butyl 5-(2-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for butyl 5-(2-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for butyl 5-(2-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CCCCOC(=O)N1CCC=C(c2ccc([N+](=O)[O-])cc2OC)C1.
What is the InChIKey of butyl 5-(2-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ICMGOHFKMXDOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-3-4-10-24-17(20)18-9-5-6-13(12-18)15-8-7-14(19(21)22)11-16(15)23-2/h6-8,11H,3-5,9-10,12H2,1-2H3.
What are the key properties of butyl 5-(2-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
butyl 5-(2-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-(2-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 178084252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).