2-phenylethyl 2,6-dimethyl-5-nitro-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3-carboxylate

C21H20N4O6 — CID 10550248

IUPAC2-phenylethyl 2,6-dimethyl-5-nitro-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)C(c2ncccc2[N+](=O)[O-])C([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C21H20N4O6/c1-13-17(21(26)31-12-10-15-7-4-3-5-8-15)18(20(25(29)30)14(2)23-13)19-16(24(27)28)9-6-11-22-19/h3-9,11,18,23H,10,12H2,1-2H3
InChIKeyOLMIYZIHTGJBBF-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.24
Rot. Bonds7

About 2-phenylethyl 2,6-dimethyl-5-nitro-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3-carboxylate

2-phenylethyl 2,6-dimethyl-5-nitro-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 10550248) has the molecular formula C21H20N4O6 and a molecular weight of 424.41 g/mol. Its IUPAC name is 2-phenylethyl 2,6-dimethyl-5-nitro-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 2,6-dimethyl-5-nitro-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID10550248
Molecular FormulaC21H20N4O6
Molecular Weight424.41 g/mol
Exact Mass424.14
IUPAC Name2-phenylethyl 2,6-dimethyl-5-nitro-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)C(c2ncccc2[N+](=O)[O-])C([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C21H20N4O6/c1-13-17(21(26)31-12-10-15-7-4-3-5-8-15)18(20(25(29)30)14(2)23-13)19-16(24(27)28)9-6-11-22-19/h3-9,11,18,23H,10,12H2,1-2H3
InChIKeyOLMIYZIHTGJBBF-UHFFFAOYSA-N
XLogP3.24
TPSA137.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2,6-dimethyl-5-nitro-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of 2-phenylethyl 2,6-dimethyl-5-nitro-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3-carboxylate (CID 10550248) is 2-phenylethyl 2,6-dimethyl-5-nitro-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for 2-phenylethyl 2,6-dimethyl-5-nitro-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 2-phenylethyl 2,6-dimethyl-5-nitro-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)OCCc2ccccc2)C(c2ncccc2[N+](=O)[O-])C([N+](=O)[O-])=C(C)N1.
What is the InChIKey of 2-phenylethyl 2,6-dimethyl-5-nitro-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is OLMIYZIHTGJBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6/c1-13-17(21(26)31-12-10-15-7-4-3-5-8-15)18(20(25(29)30)14(2)23-13)19-16(24(27)28)9-6-11-22-19/h3-9,11,18,23H,10,12H2,1-2H3.
What are the key properties of 2-phenylethyl 2,6-dimethyl-5-nitro-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3-carboxylate?
2-phenylethyl 2,6-dimethyl-5-nitro-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 424.41 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2,6-dimethyl-5-nitro-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 10550248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).