ethyl [(3Z)-5-nitrohexa-1,3,5-trien-2-yl] carbonate

C9H11NO5 — CID 143675333

IUPACethyl [(3Z)-5-nitrohexa-1,3,5-trien-2-yl] carbonate
SMILESC=C(/C=C\C(=C)[N+](=O)[O-])OC(=O)OCC
InChIInChI=1S/C9H11NO5/c1-4-14-9(11)15-8(3)6-5-7(2)10(12)13/h5-6H,2-4H2,1H3/b6-5-
InChIKeyUPFVDGYGTBSLLV-WAYWQWQTSA-N
MW213.19 g/mol
LogP2.02
Rot. Bonds5

About ethyl [(3Z)-5-nitrohexa-1,3,5-trien-2-yl] carbonate

ethyl [(3Z)-5-nitrohexa-1,3,5-trien-2-yl] carbonate (PubChem CID 143675333) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is ethyl [(3Z)-5-nitrohexa-1,3,5-trien-2-yl] carbonate.

Molecular Properties

Compound Nameethyl [(3Z)-5-nitrohexa-1,3,5-trien-2-yl] carbonate
PubChem CID143675333
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Nameethyl [(3Z)-5-nitrohexa-1,3,5-trien-2-yl] carbonate
SMILESC=C(/C=C\C(=C)[N+](=O)[O-])OC(=O)OCC
InChIInChI=1S/C9H11NO5/c1-4-14-9(11)15-8(3)6-5-7(2)10(12)13/h5-6H,2-4H2,1H3/b6-5-
InChIKeyUPFVDGYGTBSLLV-WAYWQWQTSA-N
XLogP2.02
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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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Related Compounds

4-ethoxypenta-2,4-dienoic acid
CID 57246657
(2E)-4-ethoxypenta-2,4-dienoic acid
CID 87744766
(3Z)-2-chloro-5-nitrohexa-1,3,5-triene
CID 143594332
ethoxycarbonyl acetate
CID 169432619
diethyl carbonate;ethane-1,2-diol
CID 19764063
1-nitropropan-1-one
CID 57456300
CID 175796855
CID 175796855
formaldehyde;2-[2-[(3E)-5-nitrohexa-1,3,5-trien-2-yl]peroxyethoxy]ethyl (4-nitrophenyl) carbonate
CID 142032361
ethyl (E)-4-nitrobut-2-enoate
CID 121272744
ethyl (E)-4-oxopent-2-enoate;nitromethane
CID 160922677
2-(ethoxycarbonyloxymethyl)prop-2-enyl ethyl carbonate
CID 10922384
ethoxycarbonyl 2-amino-2-oxoacetate
CID 174250262

Frequently Asked Questions

What is the IUPAC name of ethyl [(3Z)-5-nitrohexa-1,3,5-trien-2-yl] carbonate?
The IUPAC name of ethyl [(3Z)-5-nitrohexa-1,3,5-trien-2-yl] carbonate (CID 143675333) is ethyl [(3Z)-5-nitrohexa-1,3,5-trien-2-yl] carbonate.
What is the SMILES notation for ethyl [(3Z)-5-nitrohexa-1,3,5-trien-2-yl] carbonate?
The canonical SMILES for ethyl [(3Z)-5-nitrohexa-1,3,5-trien-2-yl] carbonate is C=C(/C=C\C(=C)[N+](=O)[O-])OC(=O)OCC.
What is the InChIKey of ethyl [(3Z)-5-nitrohexa-1,3,5-trien-2-yl] carbonate?
The InChIKey is UPFVDGYGTBSLLV-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H11NO5/c1-4-14-9(11)15-8(3)6-5-7(2)10(12)13/h5-6H,2-4H2,1H3/b6-5-.
What are the key properties of ethyl [(3Z)-5-nitrohexa-1,3,5-trien-2-yl] carbonate?
ethyl [(3Z)-5-nitrohexa-1,3,5-trien-2-yl] carbonate has a molecular weight of 213.19 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [(3Z)-5-nitrohexa-1,3,5-trien-2-yl] carbonate is sourced from PubChem (CID 143675333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).