2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl nitrate

C10H13N3O4S2 — CID 11558535

IUPAC2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl nitrate
SMILESO=C(NCCSSCCO[N+](=O)[O-])c1cccnc1
InChIInChI=1S/C10H13N3O4S2/c14-10(9-2-1-3-11-8-9)12-4-6-18-19-7-5-17-13(15)16/h1-3,8H,4-7H2,(H,12,14)
InChIKeyYWZAHDWAIFWMKK-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.40
Rot. Bonds9

About 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl nitrate

2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl nitrate (PubChem CID 11558535) has the molecular formula C10H13N3O4S2 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl nitrate.

Molecular Properties

Compound Name2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl nitrate
PubChem CID11558535
Molecular FormulaC10H13N3O4S2
Molecular Weight303.36 g/mol
Exact Mass303.03
IUPAC Name2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl nitrate
SMILESO=C(NCCSSCCO[N+](=O)[O-])c1cccnc1
InChIInChI=1S/C10H13N3O4S2/c14-10(9-2-1-3-11-8-9)12-4-6-18-19-7-5-17-13(15)16/h1-3,8H,4-7H2,(H,12,14)
InChIKeyYWZAHDWAIFWMKK-UHFFFAOYSA-N
XLogP1.40
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(pyridine-3-carbonylamino)ethyl nitrate;hydrochloride
CID 3017561
dihydroxy(oxo)azanium;2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;nitrate
CID 175674745
ethane;methoxy-oxo-[2-(pyridine-3-carbonylamino)ethoxy]azanium
CID 155697782
2-[[1-[2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;diformate;nitrate
CID 175674738
N-[2-(4-nitrophenyl)ethyl]pyridine-3-carboxamide
CID 110294457
2-benzamidoethyl nitrate
CID 10536408
ethyl 2-[1-[[2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate
CID 54588575
4-(pyridine-3-carbonylamino)butanoate
CID 4586549
N-(3-chloropropyl)pyridine-3-carboxamide
CID 17164667
N-pent-4-ynylpyridine-3-carboxamide
CID 103709101
N-[2-[(4-ethoxybenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 39580083
prop-2-enyl N-[2-(pyridine-3-carbonylamino)ethyl]carbamate
CID 108570449

Frequently Asked Questions

What is the IUPAC name of 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl nitrate?
The IUPAC name of 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl nitrate (CID 11558535) is 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl nitrate.
What is the SMILES notation for 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl nitrate?
The canonical SMILES for 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl nitrate is O=C(NCCSSCCO[N+](=O)[O-])c1cccnc1.
What is the InChIKey of 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl nitrate?
The InChIKey is YWZAHDWAIFWMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S2/c14-10(9-2-1-3-11-8-9)12-4-6-18-19-7-5-17-13(15)16/h1-3,8H,4-7H2,(H,12,14).
What are the key properties of 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl nitrate?
2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl nitrate has a molecular weight of 303.36 g/mol, XLogP of 1.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl nitrate is sourced from PubChem (CID 11558535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).