ethyl (3Z)-2-formyl-4-nitro-3-[(Z)-prop-1-enyl]hexa-3,5-dienoate

C12H15NO5 — CID 145019580

IUPACethyl (3Z)-2-formyl-4-nitro-3-[(Z)-prop-1-enyl]hexa-3,5-dienoate
SMILESC=C/C(=C(\C=C/C)C(C=O)C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C12H15NO5/c1-4-7-9(11(5-2)13(16)17)10(8-14)12(15)18-6-3/h4-5,7-8,10H,2,6H2,1,3H3/b7-4-,11-9-
InChIKeyQDXLYMDYFQPFBW-SKQDYVHHSA-N
MW253.25 g/mol
LogP1.66
Rot. Bonds7

About ethyl (3Z)-2-formyl-4-nitro-3-[(Z)-prop-1-enyl]hexa-3,5-dienoate

ethyl (3Z)-2-formyl-4-nitro-3-[(Z)-prop-1-enyl]hexa-3,5-dienoate (PubChem CID 145019580) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is ethyl (3Z)-2-formyl-4-nitro-3-[(Z)-prop-1-enyl]hexa-3,5-dienoate.

Molecular Properties

Compound Nameethyl (3Z)-2-formyl-4-nitro-3-[(Z)-prop-1-enyl]hexa-3,5-dienoate
PubChem CID145019580
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Nameethyl (3Z)-2-formyl-4-nitro-3-[(Z)-prop-1-enyl]hexa-3,5-dienoate
SMILESC=C/C(=C(\C=C/C)C(C=O)C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C12H15NO5/c1-4-7-9(11(5-2)13(16)17)10(8-14)12(15)18-6-3/h4-5,7-8,10H,2,6H2,1,3H3/b7-4-,11-9-
InChIKeyQDXLYMDYFQPFBW-SKQDYVHHSA-N
XLogP1.66
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 (3Z)-2-formyl-4-nitro-3-[(Z)-prop-1-enyl]hexa-3,5-dienoate?
The IUPAC name of ethyl (3Z)-2-formyl-4-nitro-3-[(Z)-prop-1-enyl]hexa-3,5-dienoate (CID 145019580) is ethyl (3Z)-2-formyl-4-nitro-3-[(Z)-prop-1-enyl]hexa-3,5-dienoate.
What is the SMILES notation for ethyl (3Z)-2-formyl-4-nitro-3-[(Z)-prop-1-enyl]hexa-3,5-dienoate?
The canonical SMILES for ethyl (3Z)-2-formyl-4-nitro-3-[(Z)-prop-1-enyl]hexa-3,5-dienoate is C=C/C(=C(\C=C/C)C(C=O)C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of ethyl (3Z)-2-formyl-4-nitro-3-[(Z)-prop-1-enyl]hexa-3,5-dienoate?
The InChIKey is QDXLYMDYFQPFBW-SKQDYVHHSA-N. The full InChI is InChI=1S/C12H15NO5/c1-4-7-9(11(5-2)13(16)17)10(8-14)12(15)18-6-3/h4-5,7-8,10H,2,6H2,1,3H3/b7-4-,11-9-.
What are the key properties of ethyl (3Z)-2-formyl-4-nitro-3-[(Z)-prop-1-enyl]hexa-3,5-dienoate?
ethyl (3Z)-2-formyl-4-nitro-3-[(Z)-prop-1-enyl]hexa-3,5-dienoate has a molecular weight of 253.25 g/mol, XLogP of 1.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-2-formyl-4-nitro-3-[(Z)-prop-1-enyl]hexa-3,5-dienoate is sourced from PubChem (CID 145019580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).