dimethyl 4-(4-chloro-3-nitrophenyl)-1-cyclopentyl-4H-pyridine-3,5-dicarboxylate

C20H21ClN2O6 — CID 1332764

IUPACdimethyl 4-(4-chloro-3-nitrophenyl)-1-cyclopentyl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C2CCCC2)C=C(C(=O)OC)C1c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21ClN2O6/c1-28-19(24)14-10-22(13-5-3-4-6-13)11-15(20(25)29-2)18(14)12-7-8-16(21)17(9-12)23(26)27/h7-11,13,18H,3-6H2,1-2H3
InChIKeyYOSRYOZORWDIQQ-UHFFFAOYSA-N
MW420.85 g/mol
LogP3.70
Rot. Bonds5

About dimethyl 4-(4-chloro-3-nitrophenyl)-1-cyclopentyl-4H-pyridine-3,5-dicarboxylate

dimethyl 4-(4-chloro-3-nitrophenyl)-1-cyclopentyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 1332764) has the molecular formula C20H21ClN2O6 and a molecular weight of 420.85 g/mol. Its IUPAC name is dimethyl 4-(4-chloro-3-nitrophenyl)-1-cyclopentyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(4-chloro-3-nitrophenyl)-1-cyclopentyl-4H-pyridine-3,5-dicarboxylate
PubChem CID1332764
Molecular FormulaC20H21ClN2O6
Molecular Weight420.85 g/mol
Exact Mass420.11
IUPAC Namedimethyl 4-(4-chloro-3-nitrophenyl)-1-cyclopentyl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C2CCCC2)C=C(C(=O)OC)C1c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21ClN2O6/c1-28-19(24)14-10-22(13-5-3-4-6-13)11-15(20(25)29-2)18(14)12-7-8-16(21)17(9-12)23(26)27/h7-11,13,18H,3-6H2,1-2H3
InChIKeyYOSRYOZORWDIQQ-UHFFFAOYSA-N
XLogP3.70
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

dimethyl 1-cyclohexyl-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1295812
dimethyl 1-cyclopropyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 2169192
dimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1307529
dimethyl 4-(4-methyl-3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 1299724
methyl (4S)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 885703
3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4S)-4-(4-chloro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 983093
5-(4-chloro-3-nitrophenyl)bicyclo[2.1.0]pentane;methyl propanoate
CID 174373100
dimethyl 1-(4-ethoxycarbonylphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1303395
methyl (4S)-4-(4-chloro-3-nitrophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652456
dimethyl 1-(3,4-difluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1313770
2-(4-chloro-3-nitrophenyl)cyclopropane-1-carboxylic acid
CID 82228548
4-chloro-N-[2-[(4-chloro-3-nitrobenzoyl)amino]cyclohexyl]-3-nitrobenzamide
CID 3385359

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(4-chloro-3-nitrophenyl)-1-cyclopentyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(4-chloro-3-nitrophenyl)-1-cyclopentyl-4H-pyridine-3,5-dicarboxylate (CID 1332764) is dimethyl 4-(4-chloro-3-nitrophenyl)-1-cyclopentyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(4-chloro-3-nitrophenyl)-1-cyclopentyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(4-chloro-3-nitrophenyl)-1-cyclopentyl-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(C2CCCC2)C=C(C(=O)OC)C1c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of dimethyl 4-(4-chloro-3-nitrophenyl)-1-cyclopentyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is YOSRYOZORWDIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O6/c1-28-19(24)14-10-22(13-5-3-4-6-13)11-15(20(25)29-2)18(14)12-7-8-16(21)17(9-12)23(26)27/h7-11,13,18H,3-6H2,1-2H3.
What are the key properties of dimethyl 4-(4-chloro-3-nitrophenyl)-1-cyclopentyl-4H-pyridine-3,5-dicarboxylate?
dimethyl 4-(4-chloro-3-nitrophenyl)-1-cyclopentyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 420.85 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(4-chloro-3-nitrophenyl)-1-cyclopentyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1332764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).