diethyl 4-(2-chloro-5-nitrophenyl)-2-[(Z)-hydroxyiminomethyl]-1,4-dihydropyridine-3,5-dicarboxylate

C18H18ClN3O7 — CID 88706571

IUPACdiethyl 4-(2-chloro-5-nitrophenyl)-2-[(Z)-hydroxyiminomethyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CNC(/C=N\O)=C(C(=O)OCC)C1c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H18ClN3O7/c1-3-28-17(23)12-8-20-14(9-21-25)16(18(24)29-4-2)15(12)11-7-10(22(26)27)5-6-13(11)19/h5-9,15,20,25H,3-4H2,1-2H3/b21-9-
InChIKeyBZGRYEQORLUXLG-NKVSQWTQSA-N
MW423.81 g/mol
LogP2.66
Rot. Bonds7

About diethyl 4-(2-chloro-5-nitrophenyl)-2-[(Z)-hydroxyiminomethyl]-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-(2-chloro-5-nitrophenyl)-2-[(Z)-hydroxyiminomethyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 88706571) has the molecular formula C18H18ClN3O7 and a molecular weight of 423.81 g/mol. Its IUPAC name is diethyl 4-(2-chloro-5-nitrophenyl)-2-[(Z)-hydroxyiminomethyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(2-chloro-5-nitrophenyl)-2-[(Z)-hydroxyiminomethyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID88706571
Molecular FormulaC18H18ClN3O7
Molecular Weight423.81 g/mol
Exact Mass423.08
IUPAC Namediethyl 4-(2-chloro-5-nitrophenyl)-2-[(Z)-hydroxyiminomethyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CNC(/C=N\O)=C(C(=O)OCC)C1c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H18ClN3O7/c1-3-28-17(23)12-8-20-14(9-21-25)16(18(24)29-4-2)15(12)11-7-10(22(26)27)5-6-13(11)19/h5-9,15,20,25H,3-4H2,1-2H3/b21-9-
InChIKeyBZGRYEQORLUXLG-NKVSQWTQSA-N
XLogP2.66
TPSA140.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.81
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze diethyl 4-(2-chloro-5-nitrophenyl)-2-[(Z)-hydroxyiminomethyl]-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(2-chloro-5-nitrophenyl)-2-[(Z)-hydroxyiminomethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(2-chloro-5-nitrophenyl)-2-[(Z)-hydroxyiminomethyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 88706571) is diethyl 4-(2-chloro-5-nitrophenyl)-2-[(Z)-hydroxyiminomethyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(2-chloro-5-nitrophenyl)-2-[(Z)-hydroxyiminomethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(2-chloro-5-nitrophenyl)-2-[(Z)-hydroxyiminomethyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=CNC(/C=N\O)=C(C(=O)OCC)C1c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of diethyl 4-(2-chloro-5-nitrophenyl)-2-[(Z)-hydroxyiminomethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is BZGRYEQORLUXLG-NKVSQWTQSA-N. The full InChI is InChI=1S/C18H18ClN3O7/c1-3-28-17(23)12-8-20-14(9-21-25)16(18(24)29-4-2)15(12)11-7-10(22(26)27)5-6-13(11)19/h5-9,15,20,25H,3-4H2,1-2H3/b21-9-.
What are the key properties of diethyl 4-(2-chloro-5-nitrophenyl)-2-[(Z)-hydroxyiminomethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-(2-chloro-5-nitrophenyl)-2-[(Z)-hydroxyiminomethyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 423.81 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(2-chloro-5-nitrophenyl)-2-[(Z)-hydroxyiminomethyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 88706571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).