2-(2-nitrooxyethyldisulfanyl)ethyl 2-(phthalazin-1-ylamino)acetate

C14H16N4O5S2 — CID 58492944

IUPAC2-(2-nitrooxyethyldisulfanyl)ethyl 2-(phthalazin-1-ylamino)acetate
SMILESO=C(CNc1nncc2ccccc12)OCCSSCCO[N+](=O)[O-]
InChIInChI=1S/C14H16N4O5S2/c19-13(22-5-7-24-25-8-6-23-18(20)21)10-15-14-12-4-2-1-3-11(12)9-16-17-14/h1-4,9H,5-8,10H2,(H,15,17)
InChIKeyXXYCGZOWTMFDIL-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.17
Rot. Bonds11

About 2-(2-nitrooxyethyldisulfanyl)ethyl 2-(phthalazin-1-ylamino)acetate

2-(2-nitrooxyethyldisulfanyl)ethyl 2-(phthalazin-1-ylamino)acetate (PubChem CID 58492944) has the molecular formula C14H16N4O5S2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-(2-nitrooxyethyldisulfanyl)ethyl 2-(phthalazin-1-ylamino)acetate.

Molecular Properties

Compound Name2-(2-nitrooxyethyldisulfanyl)ethyl 2-(phthalazin-1-ylamino)acetate
PubChem CID58492944
Molecular FormulaC14H16N4O5S2
Molecular Weight384.44 g/mol
Exact Mass384.06
IUPAC Name2-(2-nitrooxyethyldisulfanyl)ethyl 2-(phthalazin-1-ylamino)acetate
SMILESO=C(CNc1nncc2ccccc12)OCCSSCCO[N+](=O)[O-]
InChIInChI=1S/C14H16N4O5S2/c19-13(22-5-7-24-25-8-6-23-18(20)21)10-15-14-12-4-2-1-3-11(12)9-16-17-14/h1-4,9H,5-8,10H2,(H,15,17)
InChIKeyXXYCGZOWTMFDIL-UHFFFAOYSA-N
XLogP2.17
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

2-(phthalazin-1-ylamino)acetamide
CID 43395562
N-tert-butyl-2-(phthalazin-1-ylamino)acetamide
CID 78911728
methyl 6-(phthalazin-1-ylamino)hexanoate
CID 60631363
3-(phthalazin-1-ylamino)propanoic acid
CID 43419849
2-(phthalazin-1-ylamino)ethanol
CID 2065587
N-[2-(2-aminoethoxy)ethyl]phthalazin-1-amine
CID 63767046
N-(2-methyl-2-methylsulfonylpropyl)phthalazin-1-amine
CID 79563207
ethyl N-(phthalazin-1-ylamino)carbamate;hydrochloride
CID 19604
N-(cyclopropylmethyl)phthalazin-1-amine
CID 43419855
N-(2,2-difluoroethyl)phthalazin-1-amine
CID 115407622
[4-[(phthalazin-1-ylamino)methyl]phenyl]methanol
CID 107232258
N-[2-(phthalazin-1-ylamino)ethyl]cyclopropanecarboxamide
CID 115569585

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrooxyethyldisulfanyl)ethyl 2-(phthalazin-1-ylamino)acetate?
The IUPAC name of 2-(2-nitrooxyethyldisulfanyl)ethyl 2-(phthalazin-1-ylamino)acetate (CID 58492944) is 2-(2-nitrooxyethyldisulfanyl)ethyl 2-(phthalazin-1-ylamino)acetate.
What is the SMILES notation for 2-(2-nitrooxyethyldisulfanyl)ethyl 2-(phthalazin-1-ylamino)acetate?
The canonical SMILES for 2-(2-nitrooxyethyldisulfanyl)ethyl 2-(phthalazin-1-ylamino)acetate is O=C(CNc1nncc2ccccc12)OCCSSCCO[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrooxyethyldisulfanyl)ethyl 2-(phthalazin-1-ylamino)acetate?
The InChIKey is XXYCGZOWTMFDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O5S2/c19-13(22-5-7-24-25-8-6-23-18(20)21)10-15-14-12-4-2-1-3-11(12)9-16-17-14/h1-4,9H,5-8,10H2,(H,15,17).
What are the key properties of 2-(2-nitrooxyethyldisulfanyl)ethyl 2-(phthalazin-1-ylamino)acetate?
2-(2-nitrooxyethyldisulfanyl)ethyl 2-(phthalazin-1-ylamino)acetate has a molecular weight of 384.44 g/mol, XLogP of 2.17, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrooxyethyldisulfanyl)ethyl 2-(phthalazin-1-ylamino)acetate is sourced from PubChem (CID 58492944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).