bis(3-nitrooxypropyl) (E)-but-2-enedioate

C10H14N2O10 — CID 150060929

IUPACbis(3-nitrooxypropyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCCCO[N+](=O)[O-])OCCCO[N+](=O)[O-]
InChIInChI=1S/C10H14N2O10/c13-9(19-5-1-7-21-11(15)16)3-4-10(14)20-6-2-8-22-12(17)18/h3-4H,1-2,5-8H2/b4-3+
InChIKeyDNGXPPLDRLGNCV-ONEGZZNKSA-N
MW322.23 g/mol
LogP-0.17
Rot. Bonds12

About bis(3-nitrooxypropyl) (E)-but-2-enedioate

bis(3-nitrooxypropyl) (E)-but-2-enedioate (PubChem CID 150060929) has the molecular formula C10H14N2O10 and a molecular weight of 322.23 g/mol. Its IUPAC name is bis(3-nitrooxypropyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(3-nitrooxypropyl) (E)-but-2-enedioate
PubChem CID150060929
Molecular FormulaC10H14N2O10
Molecular Weight322.23 g/mol
Exact Mass322.06
IUPAC Namebis(3-nitrooxypropyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCCCO[N+](=O)[O-])OCCCO[N+](=O)[O-]
InChIInChI=1S/C10H14N2O10/c13-9(19-5-1-7-21-11(15)16)3-4-10(14)20-6-2-8-22-12(17)18/h3-4H,1-2,5-8H2/b4-3+
InChIKeyDNGXPPLDRLGNCV-ONEGZZNKSA-N
XLogP-0.17
TPSA157.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitrooxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 59407362
8-nitrooxyoctyl prop-2-enoate;hydrochloride
CID 141040606
bis(3-methoxypropyl) (Z)-but-2-enedioate
CID 87255789
4-(6-nitrooxyhexanoyloxy)-4-oxobut-2-enoic acid
CID 175320911
3-nitrooxypropyl heptanoate
CID 143381439
3-aminopropyl nitrate;nitric acid
CID 22014591
CID 57489595
CID 57489595
cadmium(2+);bis((Z)-4-decoxy-4-oxobut-2-enoate)
CID 101277104
undec-10-enyl nitrate
CID 139910377
[4-(methylamino)-4-oxobutyl] nitrate
CID 87324405
methane;2-nitrooxyethyl 2-amino-3-methylbutanoate;3-nitrooxypropyl 2-amino-3-methylbutanoate
CID 158396182
bis(4-nitrooxybutyl) (2S)-2-aminobutanedioate
CID 58165121

Frequently Asked Questions

What is the IUPAC name of bis(3-nitrooxypropyl) (E)-but-2-enedioate?
The IUPAC name of bis(3-nitrooxypropyl) (E)-but-2-enedioate (CID 150060929) is bis(3-nitrooxypropyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(3-nitrooxypropyl) (E)-but-2-enedioate?
The canonical SMILES for bis(3-nitrooxypropyl) (E)-but-2-enedioate is O=C(/C=C/C(=O)OCCCO[N+](=O)[O-])OCCCO[N+](=O)[O-].
What is the InChIKey of bis(3-nitrooxypropyl) (E)-but-2-enedioate?
The InChIKey is DNGXPPLDRLGNCV-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H14N2O10/c13-9(19-5-1-7-21-11(15)16)3-4-10(14)20-6-2-8-22-12(17)18/h3-4H,1-2,5-8H2/b4-3+.
What are the key properties of bis(3-nitrooxypropyl) (E)-but-2-enedioate?
bis(3-nitrooxypropyl) (E)-but-2-enedioate has a molecular weight of 322.23 g/mol, XLogP of -0.17, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-nitrooxypropyl) (E)-but-2-enedioate is sourced from PubChem (CID 150060929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).