methyl 3-[(2E)-2-methoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate

C18H21N3O5 — CID 129011839

IUPACmethyl 3-[(2E)-2-methoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate
SMILESCO/N=C/CC1C(C)=NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O5/c1-11-15(8-9-19-26-4)17(16(12(2)20-11)18(22)25-3)13-6-5-7-14(10-13)21(23)24/h5-7,9-10,15,17H,8H2,1-4H3/b19-9+
InChIKeyXKGBGKKCFAFBFV-DJKKODMXSA-N
MW359.38 g/mol
LogP3.24
Rot. Bonds6

About methyl 3-[(2E)-2-methoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate

methyl 3-[(2E)-2-methoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate (PubChem CID 129011839) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is methyl 3-[(2E)-2-methoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2E)-2-methoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate
PubChem CID129011839
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Namemethyl 3-[(2E)-2-methoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate
SMILESCO/N=C/CC1C(C)=NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O5/c1-11-15(8-9-19-26-4)17(16(12(2)20-11)18(22)25-3)13-6-5-7-14(10-13)21(23)24/h5-7,9-10,15,17H,8H2,1-4H3/b19-9+
InChIKeyXKGBGKKCFAFBFV-DJKKODMXSA-N
XLogP3.24
TPSA103.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 methyl 3-[(2E)-2-methoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of methyl 3-[(2E)-2-methoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate (CID 129011839) is methyl 3-[(2E)-2-methoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for methyl 3-[(2E)-2-methoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for methyl 3-[(2E)-2-methoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate is CO/N=C/CC1C(C)=NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(2E)-2-methoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate?
The InChIKey is XKGBGKKCFAFBFV-DJKKODMXSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-11-15(8-9-19-26-4)17(16(12(2)20-11)18(22)25-3)13-6-5-7-14(10-13)21(23)24/h5-7,9-10,15,17H,8H2,1-4H3/b19-9+.
What are the key properties of methyl 3-[(2E)-2-methoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate?
methyl 3-[(2E)-2-methoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate has a molecular weight of 359.38 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2E)-2-methoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 129011839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).