2-(methylamino)ethyl nitrate;bis(nitric acid)

C3H10N4O9 — CID 24840569

IUPAC2-(methylamino)ethyl nitrate;bis(nitric acid)
SMILESCNCCO[N+](=O)[O-].O=[N+]([O-])O.O=[N+]([O-])O
InChIInChI=1S/C3H8N2O3.2HNO3/c1-4-2-3-8-5(6)7;2*2-1(3)4/h4H,2-3H2,1H3;2*(H,2,3,4)
InChIKeyDVEHMICDXPFDSW-UHFFFAOYSA-N
MW246.13 g/mol
LogP-1.28
Rot. Bonds4

About 2-(methylamino)ethyl nitrate;bis(nitric acid)

2-(methylamino)ethyl nitrate;bis(nitric acid) (PubChem CID 24840569) has the molecular formula C3H10N4O9 and a molecular weight of 246.13 g/mol. Its IUPAC name is 2-(methylamino)ethyl nitrate;bis(nitric acid).

Molecular Properties

Compound Name2-(methylamino)ethyl nitrate;bis(nitric acid)
PubChem CID24840569
Molecular FormulaC3H10N4O9
Molecular Weight246.13 g/mol
Exact Mass246.04
IUPAC Name2-(methylamino)ethyl nitrate;bis(nitric acid)
SMILESCNCCO[N+](=O)[O-].O=[N+]([O-])O.O=[N+]([O-])O
InChIInChI=1S/C3H8N2O3.2HNO3/c1-4-2-3-8-5(6)7;2*2-1(3)4/h4H,2-3H2,1H3;2*(H,2,3,4)
InChIKeyDVEHMICDXPFDSW-UHFFFAOYSA-N
XLogP-1.28
TPSA191.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.13
LogP ≤ 5-1.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

methylaminomethyl nitrate
CID 59287819
N-methylmethanamine;nitric acid
CID 13379149
2-nitrooxyethylphosphonic acid
CID 174730506
2-[(N'-methylcarbamimidoyl)amino]ethyl nitrate
CID 177489322
[4-(methylamino)-4-oxobutyl] nitrate
CID 87324405
3-aminopropyl nitrate;nitric acid
CID 22014591
nitric acid;(2S)-2-(3-nitrooxypropylamino)propanoic acid
CID 118438191
CID 173119618
CID 173119618
CID 173119623
CID 173119623
2-[5-[2-(methylamino)ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate
CID 70471333
bis(dibromonickel);bis(2-nitrooxyethyl nitrate)
CID 174625275
methoxy-(2-nitrooxyethoxy)-oxoazanium
CID 90990093

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)ethyl nitrate;bis(nitric acid)?
The IUPAC name of 2-(methylamino)ethyl nitrate;bis(nitric acid) (CID 24840569) is 2-(methylamino)ethyl nitrate;bis(nitric acid).
What is the SMILES notation for 2-(methylamino)ethyl nitrate;bis(nitric acid)?
The canonical SMILES for 2-(methylamino)ethyl nitrate;bis(nitric acid) is CNCCO[N+](=O)[O-].O=[N+]([O-])O.O=[N+]([O-])O.
What is the InChIKey of 2-(methylamino)ethyl nitrate;bis(nitric acid)?
The InChIKey is DVEHMICDXPFDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8N2O3.2HNO3/c1-4-2-3-8-5(6)7;2*2-1(3)4/h4H,2-3H2,1H3;2*(H,2,3,4).
What are the key properties of 2-(methylamino)ethyl nitrate;bis(nitric acid)?
2-(methylamino)ethyl nitrate;bis(nitric acid) has a molecular weight of 246.13 g/mol, XLogP of -1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)ethyl nitrate;bis(nitric acid) is sourced from PubChem (CID 24840569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).