[2-(2,3-dinitrooxypropylcarbamoyl)phenyl] 3-(prop-2-enyldisulfanyl)propanoate

C16H19N3O9S2 — CID 130416382

IUPAC[2-(2,3-dinitrooxypropylcarbamoyl)phenyl] 3-(prop-2-enyldisulfanyl)propanoate
SMILESC=CCSSCCC(=O)Oc1ccccc1C(=O)NCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C16H19N3O9S2/c1-2-8-29-30-9-7-15(20)27-14-6-4-3-5-13(14)16(21)17-10-12(28-19(24)25)11-26-18(22)23/h2-6,12H,1,7-11H2,(H,17,21)
InChIKeyUGPWJMXKQWRSES-UHFFFAOYSA-N
MW461.47 g/mol
LogP2.06
Rot. Bonds15

About [2-(2,3-dinitrooxypropylcarbamoyl)phenyl] 3-(prop-2-enyldisulfanyl)propanoate

[2-(2,3-dinitrooxypropylcarbamoyl)phenyl] 3-(prop-2-enyldisulfanyl)propanoate (PubChem CID 130416382) has the molecular formula C16H19N3O9S2 and a molecular weight of 461.47 g/mol. Its IUPAC name is [2-(2,3-dinitrooxypropylcarbamoyl)phenyl] 3-(prop-2-enyldisulfanyl)propanoate.

Molecular Properties

Compound Name[2-(2,3-dinitrooxypropylcarbamoyl)phenyl] 3-(prop-2-enyldisulfanyl)propanoate
PubChem CID130416382
Molecular FormulaC16H19N3O9S2
Molecular Weight461.47 g/mol
Exact Mass461.06
IUPAC Name[2-(2,3-dinitrooxypropylcarbamoyl)phenyl] 3-(prop-2-enyldisulfanyl)propanoate
SMILESC=CCSSCCC(=O)Oc1ccccc1C(=O)NCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C16H19N3O9S2/c1-2-8-29-30-9-7-15(20)27-14-6-4-3-5-13(14)16(21)17-10-12(28-19(24)25)11-26-18(22)23/h2-6,12H,1,7-11H2,(H,17,21)
InChIKeyUGPWJMXKQWRSES-UHFFFAOYSA-N
XLogP2.06
TPSA160.14 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.47
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

[6-(2-carboxyphenoxy)-1-nitrooxy-6-oxohexan-2-yl]oxy-hydroxy-oxoazanium
CID 89361795
2-acetyloxybenzoic acid;1,3-dinitrooxypropan-2-yl nitrate
CID 87410519
[2-(2-nitrooxypropylcarbamoyl)phenyl] furan-2-carboxylate
CID 23362176
(2-acetyloxybenzoyl)oxymethyl 3-(3-aminopropanoyloxy)-4-(2,3-dinitrooxypropoxy)benzoate
CID 71733131
N-(2-ethylbutyl)-2-prop-2-enoxybenzamide
CID 115612991
2-[1-hydroxy-3-(prop-2-enyldisulfanyl)propoxy]-N-(2-methyl-2-nitrososulfanylpropyl)benzamide
CID 129259309
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-methoxybenzamide
CID 2382187
N-[(2R)-2-(ethylamino)propyl]-2-prop-2-enoxybenzamide
CID 120651699
methyl 2-acetyloxy-3-[4-(2,3-dinitrooxypropoxy)benzoyl]oxybenzoate
CID 87552727
[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl] nitrate
CID 11565574
[2-(5-nitrooxypentylcarbamoyl)phenyl] acetate
CID 69089144
[1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-nitrooxypropan-2-yl] nitrate
CID 59407356

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dinitrooxypropylcarbamoyl)phenyl] 3-(prop-2-enyldisulfanyl)propanoate?
The IUPAC name of [2-(2,3-dinitrooxypropylcarbamoyl)phenyl] 3-(prop-2-enyldisulfanyl)propanoate (CID 130416382) is [2-(2,3-dinitrooxypropylcarbamoyl)phenyl] 3-(prop-2-enyldisulfanyl)propanoate.
What is the SMILES notation for [2-(2,3-dinitrooxypropylcarbamoyl)phenyl] 3-(prop-2-enyldisulfanyl)propanoate?
The canonical SMILES for [2-(2,3-dinitrooxypropylcarbamoyl)phenyl] 3-(prop-2-enyldisulfanyl)propanoate is C=CCSSCCC(=O)Oc1ccccc1C(=O)NCC(CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of [2-(2,3-dinitrooxypropylcarbamoyl)phenyl] 3-(prop-2-enyldisulfanyl)propanoate?
The InChIKey is UGPWJMXKQWRSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O9S2/c1-2-8-29-30-9-7-15(20)27-14-6-4-3-5-13(14)16(21)17-10-12(28-19(24)25)11-26-18(22)23/h2-6,12H,1,7-11H2,(H,17,21).
What are the key properties of [2-(2,3-dinitrooxypropylcarbamoyl)phenyl] 3-(prop-2-enyldisulfanyl)propanoate?
[2-(2,3-dinitrooxypropylcarbamoyl)phenyl] 3-(prop-2-enyldisulfanyl)propanoate has a molecular weight of 461.47 g/mol, XLogP of 2.06, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dinitrooxypropylcarbamoyl)phenyl] 3-(prop-2-enyldisulfanyl)propanoate is sourced from PubChem (CID 130416382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).