formaldehyde;2-[2-[(3E)-5-nitrohexa-1,3,5-trien-2-yl]peroxyethoxy]ethyl (4-nitrophenyl) carbonate

C18H20N2O11 — CID 142032361

IUPACformaldehyde;2-[2-[(3E)-5-nitrohexa-1,3,5-trien-2-yl]peroxyethoxy]ethyl (4-nitrophenyl) carbonate
SMILESC=C(/C=C/C(=C)[N+](=O)[O-])OOCCOCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.C=O
InChIInChI=1S/C17H18N2O10.CH2O/c1-13(18(21)22)3-4-14(2)29-27-12-10-25-9-11-26-17(20)28-16-7-5-15(6-8-16)19(23)24;1-2/h3-8H,1-2,9-12H2;1H2/b4-3+;
InChIKeyDYWLMMOWNKHTFK-BJILWQEISA-N
MW440.36 g/mol
LogP2.75
Rot. Bonds13

About formaldehyde;2-[2-[(3E)-5-nitrohexa-1,3,5-trien-2-yl]peroxyethoxy]ethyl (4-nitrophenyl) carbonate

formaldehyde;2-[2-[(3E)-5-nitrohexa-1,3,5-trien-2-yl]peroxyethoxy]ethyl (4-nitrophenyl) carbonate (PubChem CID 142032361) has the molecular formula C18H20N2O11 and a molecular weight of 440.36 g/mol. Its IUPAC name is formaldehyde;2-[2-[(3E)-5-nitrohexa-1,3,5-trien-2-yl]peroxyethoxy]ethyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Nameformaldehyde;2-[2-[(3E)-5-nitrohexa-1,3,5-trien-2-yl]peroxyethoxy]ethyl (4-nitrophenyl) carbonate
PubChem CID142032361
Molecular FormulaC18H20N2O11
Molecular Weight440.36 g/mol
Exact Mass440.11
IUPAC Nameformaldehyde;2-[2-[(3E)-5-nitrohexa-1,3,5-trien-2-yl]peroxyethoxy]ethyl (4-nitrophenyl) carbonate
SMILESC=C(/C=C/C(=C)[N+](=O)[O-])OOCCOCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.C=O
InChIInChI=1S/C17H18N2O10.CH2O/c1-13(18(21)22)3-4-14(2)29-27-12-10-25-9-11-26-17(20)28-16-7-5-15(6-8-16)19(23)24;1-2/h3-8H,1-2,9-12H2;1H2/b4-3+;
InChIKeyDYWLMMOWNKHTFK-BJILWQEISA-N
XLogP2.75
TPSA166.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate
CID 123633058
(4-nitrophenyl) pent-4-enyl carbonate
CID 67441110
[(Z)-pent-2-enyl] 4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoate
CID 158534822
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (4-nitrophenyl) carbonate
CID 66894084
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 166552691
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
2-(diethylamino)ethyl (4-nitrophenyl) carbonate
CID 23330309
2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid
CID 174240144
[(Z)-4-[4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoyloxy]but-2-enyl] 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]butanoate
CID 148680259
decyl (4-nitrophenyl) carbonate
CID 139808256
9-hydroperoxyperoxynonyl (4-nitrophenyl) carbonate
CID 87060473
2-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]ethyl (4-nitrophenyl) carbonate
CID 176904897

Frequently Asked Questions

What is the IUPAC name of formaldehyde;2-[2-[(3E)-5-nitrohexa-1,3,5-trien-2-yl]peroxyethoxy]ethyl (4-nitrophenyl) carbonate?
The IUPAC name of formaldehyde;2-[2-[(3E)-5-nitrohexa-1,3,5-trien-2-yl]peroxyethoxy]ethyl (4-nitrophenyl) carbonate (CID 142032361) is formaldehyde;2-[2-[(3E)-5-nitrohexa-1,3,5-trien-2-yl]peroxyethoxy]ethyl (4-nitrophenyl) carbonate.
What is the SMILES notation for formaldehyde;2-[2-[(3E)-5-nitrohexa-1,3,5-trien-2-yl]peroxyethoxy]ethyl (4-nitrophenyl) carbonate?
The canonical SMILES for formaldehyde;2-[2-[(3E)-5-nitrohexa-1,3,5-trien-2-yl]peroxyethoxy]ethyl (4-nitrophenyl) carbonate is C=C(/C=C/C(=C)[N+](=O)[O-])OOCCOCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.C=O.
What is the InChIKey of formaldehyde;2-[2-[(3E)-5-nitrohexa-1,3,5-trien-2-yl]peroxyethoxy]ethyl (4-nitrophenyl) carbonate?
The InChIKey is DYWLMMOWNKHTFK-BJILWQEISA-N. The full InChI is InChI=1S/C17H18N2O10.CH2O/c1-13(18(21)22)3-4-14(2)29-27-12-10-25-9-11-26-17(20)28-16-7-5-15(6-8-16)19(23)24;1-2/h3-8H,1-2,9-12H2;1H2/b4-3+;.
What are the key properties of formaldehyde;2-[2-[(3E)-5-nitrohexa-1,3,5-trien-2-yl]peroxyethoxy]ethyl (4-nitrophenyl) carbonate?
formaldehyde;2-[2-[(3E)-5-nitrohexa-1,3,5-trien-2-yl]peroxyethoxy]ethyl (4-nitrophenyl) carbonate has a molecular weight of 440.36 g/mol, XLogP of 2.75, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;2-[2-[(3E)-5-nitrohexa-1,3,5-trien-2-yl]peroxyethoxy]ethyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 142032361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).