methyl (2E,4E)-5-(dimethylamino)-2-nitro-4-(2-nitrophenyl)penta-2,4-dienoate

C14H15N3O6 — CID 135051684

IUPACmethyl (2E,4E)-5-(dimethylamino)-2-nitro-4-(2-nitrophenyl)penta-2,4-dienoate
SMILESCOC(=O)/C(=C\C(=C/N(C)C)c1ccccc1[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C14H15N3O6/c1-15(2)9-10(8-13(17(21)22)14(18)23-3)11-6-4-5-7-12(11)16(19)20/h4-9H,1-3H3/b10-9+,13-8+
InChIKeyYRWRPCZIXDYNER-URERACSSSA-N
MW321.29 g/mol
LogP1.83
Rot. Bonds6

About methyl (2E,4E)-5-(dimethylamino)-2-nitro-4-(2-nitrophenyl)penta-2,4-dienoate

methyl (2E,4E)-5-(dimethylamino)-2-nitro-4-(2-nitrophenyl)penta-2,4-dienoate (PubChem CID 135051684) has the molecular formula C14H15N3O6 and a molecular weight of 321.29 g/mol. Its IUPAC name is methyl (2E,4E)-5-(dimethylamino)-2-nitro-4-(2-nitrophenyl)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-5-(dimethylamino)-2-nitro-4-(2-nitrophenyl)penta-2,4-dienoate
PubChem CID135051684
Molecular FormulaC14H15N3O6
Molecular Weight321.29 g/mol
Exact Mass321.10
IUPAC Namemethyl (2E,4E)-5-(dimethylamino)-2-nitro-4-(2-nitrophenyl)penta-2,4-dienoate
SMILESCOC(=O)/C(=C\C(=C/N(C)C)c1ccccc1[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C14H15N3O6/c1-15(2)9-10(8-13(17(21)22)14(18)23-3)11-6-4-5-7-12(11)16(19)20/h4-9H,1-3H3/b10-9+,13-8+
InChIKeyYRWRPCZIXDYNER-URERACSSSA-N
XLogP1.83
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-5-(dimethylamino)-2-nitro-4-(2-nitrophenyl)penta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-5-(dimethylamino)-2-nitro-4-(2-nitrophenyl)penta-2,4-dienoate (CID 135051684) is methyl (2E,4E)-5-(dimethylamino)-2-nitro-4-(2-nitrophenyl)penta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-5-(dimethylamino)-2-nitro-4-(2-nitrophenyl)penta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-5-(dimethylamino)-2-nitro-4-(2-nitrophenyl)penta-2,4-dienoate is COC(=O)/C(=C\C(=C/N(C)C)c1ccccc1[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of methyl (2E,4E)-5-(dimethylamino)-2-nitro-4-(2-nitrophenyl)penta-2,4-dienoate?
The InChIKey is YRWRPCZIXDYNER-URERACSSSA-N. The full InChI is InChI=1S/C14H15N3O6/c1-15(2)9-10(8-13(17(21)22)14(18)23-3)11-6-4-5-7-12(11)16(19)20/h4-9H,1-3H3/b10-9+,13-8+.
What are the key properties of methyl (2E,4E)-5-(dimethylamino)-2-nitro-4-(2-nitrophenyl)penta-2,4-dienoate?
methyl (2E,4E)-5-(dimethylamino)-2-nitro-4-(2-nitrophenyl)penta-2,4-dienoate has a molecular weight of 321.29 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-5-(dimethylamino)-2-nitro-4-(2-nitrophenyl)penta-2,4-dienoate is sourced from PubChem (CID 135051684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).