methyl (3Z)-3-ethenyl-5-nitrohexa-3,5-dienoate

C9H11NO4 — CID 171511103

IUPACmethyl (3Z)-3-ethenyl-5-nitrohexa-3,5-dienoate
SMILESC=C/C(=C\C(=C)[N+](=O)[O-])CC(=O)OC
InChIInChI=1S/C9H11NO4/c1-4-8(6-9(11)14-3)5-7(2)10(12)13/h4-5H,1-2,6H2,3H3/b8-5+
InChIKeyOXJDNTLDWYQUTI-VMPITWQZSA-N
MW197.19 g/mol
LogP1.45
Rot. Bonds5

About methyl (3Z)-3-ethenyl-5-nitrohexa-3,5-dienoate

methyl (3Z)-3-ethenyl-5-nitrohexa-3,5-dienoate (PubChem CID 171511103) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is methyl (3Z)-3-ethenyl-5-nitrohexa-3,5-dienoate.

Molecular Properties

Compound Namemethyl (3Z)-3-ethenyl-5-nitrohexa-3,5-dienoate
PubChem CID171511103
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Namemethyl (3Z)-3-ethenyl-5-nitrohexa-3,5-dienoate
SMILESC=C/C(=C\C(=C)[N+](=O)[O-])CC(=O)OC
InChIInChI=1S/C9H11NO4/c1-4-8(6-9(11)14-3)5-7(2)10(12)13/h4-5H,1-2,6H2,3H3/b8-5+
InChIKeyOXJDNTLDWYQUTI-VMPITWQZSA-N
XLogP1.45
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (3Z)-3-ethenyl-5-nitrohexa-3,5-dienoate?
The IUPAC name of methyl (3Z)-3-ethenyl-5-nitrohexa-3,5-dienoate (CID 171511103) is methyl (3Z)-3-ethenyl-5-nitrohexa-3,5-dienoate.
What is the SMILES notation for methyl (3Z)-3-ethenyl-5-nitrohexa-3,5-dienoate?
The canonical SMILES for methyl (3Z)-3-ethenyl-5-nitrohexa-3,5-dienoate is C=C/C(=C\C(=C)[N+](=O)[O-])CC(=O)OC.
What is the InChIKey of methyl (3Z)-3-ethenyl-5-nitrohexa-3,5-dienoate?
The InChIKey is OXJDNTLDWYQUTI-VMPITWQZSA-N. The full InChI is InChI=1S/C9H11NO4/c1-4-8(6-9(11)14-3)5-7(2)10(12)13/h4-5H,1-2,6H2,3H3/b8-5+.
What are the key properties of methyl (3Z)-3-ethenyl-5-nitrohexa-3,5-dienoate?
methyl (3Z)-3-ethenyl-5-nitrohexa-3,5-dienoate has a molecular weight of 197.19 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z)-3-ethenyl-5-nitrohexa-3,5-dienoate is sourced from PubChem (CID 171511103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).