ethyl (2E,4E)-3-[(E)-2-(dimethylamino)ethenyl]-4-nitro-2-[(E)-2-nitroprop-1-enyl]hexa-2,4-dienoate

C15H21N3O6 — CID 143559151

IUPACethyl (2E,4E)-3-[(E)-2-(dimethylamino)ethenyl]-4-nitro-2-[(E)-2-nitroprop-1-enyl]hexa-2,4-dienoate
SMILESC/C=C(C(\C=C\N(C)C)=C(/C=C(\C)[N+](=O)[O-])C(=O)OCC)/[N+](=O)[O-]
InChIInChI=1S/C15H21N3O6/c1-6-14(18(22)23)12(8-9-16(4)5)13(15(19)24-7-2)10-11(3)17(20)21/h6,8-10H,7H2,1-5H3/b9-8+,11-10+,13-12+,14-6+
InChIKeyAKWLQOKRQNOXHU-CTKXCBRMSA-N
MW339.35 g/mol
LogP2.28
Rot. Bonds8

About ethyl (2E,4E)-3-[(E)-2-(dimethylamino)ethenyl]-4-nitro-2-[(E)-2-nitroprop-1-enyl]hexa-2,4-dienoate

ethyl (2E,4E)-3-[(E)-2-(dimethylamino)ethenyl]-4-nitro-2-[(E)-2-nitroprop-1-enyl]hexa-2,4-dienoate (PubChem CID 143559151) has the molecular formula C15H21N3O6 and a molecular weight of 339.35 g/mol. Its IUPAC name is ethyl (2E,4E)-3-[(E)-2-(dimethylamino)ethenyl]-4-nitro-2-[(E)-2-nitroprop-1-enyl]hexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-3-[(E)-2-(dimethylamino)ethenyl]-4-nitro-2-[(E)-2-nitroprop-1-enyl]hexa-2,4-dienoate
PubChem CID143559151
Molecular FormulaC15H21N3O6
Molecular Weight339.35 g/mol
Exact Mass339.14
IUPAC Nameethyl (2E,4E)-3-[(E)-2-(dimethylamino)ethenyl]-4-nitro-2-[(E)-2-nitroprop-1-enyl]hexa-2,4-dienoate
SMILESC/C=C(C(\C=C\N(C)C)=C(/C=C(\C)[N+](=O)[O-])C(=O)OCC)/[N+](=O)[O-]
InChIInChI=1S/C15H21N3O6/c1-6-14(18(22)23)12(8-9-16(4)5)13(15(19)24-7-2)10-11(3)17(20)21/h6,8-10H,7H2,1-5H3/b9-8+,11-10+,13-12+,14-6+
InChIKeyAKWLQOKRQNOXHU-CTKXCBRMSA-N
XLogP2.28
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.28
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 ethyl (2E,4E)-3-[(E)-2-(dimethylamino)ethenyl]-4-nitro-2-[(E)-2-nitroprop-1-enyl]hexa-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-3-[(E)-2-(dimethylamino)ethenyl]-4-nitro-2-[(E)-2-nitroprop-1-enyl]hexa-2,4-dienoate (CID 143559151) is ethyl (2E,4E)-3-[(E)-2-(dimethylamino)ethenyl]-4-nitro-2-[(E)-2-nitroprop-1-enyl]hexa-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-3-[(E)-2-(dimethylamino)ethenyl]-4-nitro-2-[(E)-2-nitroprop-1-enyl]hexa-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-3-[(E)-2-(dimethylamino)ethenyl]-4-nitro-2-[(E)-2-nitroprop-1-enyl]hexa-2,4-dienoate is C/C=C(C(\C=C\N(C)C)=C(/C=C(\C)[N+](=O)[O-])C(=O)OCC)/[N+](=O)[O-].
What is the InChIKey of ethyl (2E,4E)-3-[(E)-2-(dimethylamino)ethenyl]-4-nitro-2-[(E)-2-nitroprop-1-enyl]hexa-2,4-dienoate?
The InChIKey is AKWLQOKRQNOXHU-CTKXCBRMSA-N. The full InChI is InChI=1S/C15H21N3O6/c1-6-14(18(22)23)12(8-9-16(4)5)13(15(19)24-7-2)10-11(3)17(20)21/h6,8-10H,7H2,1-5H3/b9-8+,11-10+,13-12+,14-6+.
What are the key properties of ethyl (2E,4E)-3-[(E)-2-(dimethylamino)ethenyl]-4-nitro-2-[(E)-2-nitroprop-1-enyl]hexa-2,4-dienoate?
ethyl (2E,4E)-3-[(E)-2-(dimethylamino)ethenyl]-4-nitro-2-[(E)-2-nitroprop-1-enyl]hexa-2,4-dienoate has a molecular weight of 339.35 g/mol, XLogP of 2.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-3-[(E)-2-(dimethylamino)ethenyl]-4-nitro-2-[(E)-2-nitroprop-1-enyl]hexa-2,4-dienoate is sourced from PubChem (CID 143559151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).