2-aminoethyl nitrate;4-methylbenzenesulfonic acid

C9H14N2O6S — CID 26000

IUPAC2-aminoethyl nitrate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NCCO[N+](=O)[O-]
InChIInChI=1S/C7H8O3S.C2H6N2O3/c1-6-2-4-7(5-3-6)11(8,9)10;3-1-2-7-4(5)6/h2-5H,1H3,(H,8,9,10);1-3H2
InChIKeyHPPBBWMYZVALRK-UHFFFAOYSA-N
MW278.29 g/mol
LogP0.40
Rot. Bonds4

About 2-aminoethyl nitrate;4-methylbenzenesulfonic acid

2-aminoethyl nitrate;4-methylbenzenesulfonic acid (PubChem CID 26000) has the molecular formula C9H14N2O6S and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-aminoethyl nitrate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-aminoethyl nitrate;4-methylbenzenesulfonic acid
PubChem CID26000
Molecular FormulaC9H14N2O6S
Molecular Weight278.29 g/mol
Exact Mass278.06
IUPAC Name2-aminoethyl nitrate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NCCO[N+](=O)[O-]
InChIInChI=1S/C7H8O3S.C2H6N2O3/c1-6-2-4-7(5-3-6)11(8,9)10;3-1-2-7-4(5)6/h2-5H,1H3,(H,8,9,10);1-3H2
InChIKeyHPPBBWMYZVALRK-UHFFFAOYSA-N
XLogP0.40
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;O-methylhydroxylamine
CID 175159751
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
2-(15N)azanylacetic acid;4-methylbenzenesulfonic acid
CID 171379998
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
benzene;4-methylbenzenesulfonic acid
CID 22637252
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl nitrate;4-methylbenzenesulfonic acid?
The IUPAC name of 2-aminoethyl nitrate;4-methylbenzenesulfonic acid (CID 26000) is 2-aminoethyl nitrate;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-aminoethyl nitrate;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-aminoethyl nitrate;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.NCCO[N+](=O)[O-].
What is the InChIKey of 2-aminoethyl nitrate;4-methylbenzenesulfonic acid?
The InChIKey is HPPBBWMYZVALRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C2H6N2O3/c1-6-2-4-7(5-3-6)11(8,9)10;3-1-2-7-4(5)6/h2-5H,1H3,(H,8,9,10);1-3H2.
What are the key properties of 2-aminoethyl nitrate;4-methylbenzenesulfonic acid?
2-aminoethyl nitrate;4-methylbenzenesulfonic acid has a molecular weight of 278.29 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl nitrate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 26000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).