1,1-dihydroxyethyl nitrate;N,N-dimethylmethanamine

C5H14N2O5 — CID 173008081

IUPAC1,1-dihydroxyethyl nitrate;N,N-dimethylmethanamine
SMILESCC(O)(O)O[N+](=O)[O-].CN(C)C
InChIInChI=1S/C3H9N.C2H5NO5/c1-4(2)3;1-2(4,5)8-3(6)7/h1-3H3;4-5H,1H3
InChIKeyDHNYAVRXCJBICL-UHFFFAOYSA-N
MW182.18 g/mol
LogP-0.97
Rot. Bonds2

About 1,1-dihydroxyethyl nitrate;N,N-dimethylmethanamine

1,1-dihydroxyethyl nitrate;N,N-dimethylmethanamine (PubChem CID 173008081) has the molecular formula C5H14N2O5 and a molecular weight of 182.18 g/mol. Its IUPAC name is 1,1-dihydroxyethyl nitrate;N,N-dimethylmethanamine.

Molecular Properties

Compound Name1,1-dihydroxyethyl nitrate;N,N-dimethylmethanamine
PubChem CID173008081
Molecular FormulaC5H14N2O5
Molecular Weight182.18 g/mol
Exact Mass182.09
IUPAC Name1,1-dihydroxyethyl nitrate;N,N-dimethylmethanamine
SMILESCC(O)(O)O[N+](=O)[O-].CN(C)C
InChIInChI=1S/C3H9N.C2H5NO5/c1-4(2)3;1-2(4,5)8-3(6)7/h1-3H3;4-5H,1H3
InChIKeyDHNYAVRXCJBICL-UHFFFAOYSA-N
XLogP-0.97
TPSA96.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

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(1-amino-2-methyl-1-oxopropan-2-yl) nitrate
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trinitromethyl nitrate
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2,2-dimethylpropane trinitrate
CID 18674756
[2,2,6,6-tetramethyl-4-(nitromethyl)heptan-4-yl] nitrate
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2-nitropropane-1,1,2-triol
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Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroxyethyl nitrate;N,N-dimethylmethanamine?
The IUPAC name of 1,1-dihydroxyethyl nitrate;N,N-dimethylmethanamine (CID 173008081) is 1,1-dihydroxyethyl nitrate;N,N-dimethylmethanamine.
What is the SMILES notation for 1,1-dihydroxyethyl nitrate;N,N-dimethylmethanamine?
The canonical SMILES for 1,1-dihydroxyethyl nitrate;N,N-dimethylmethanamine is CC(O)(O)O[N+](=O)[O-].CN(C)C.
What is the InChIKey of 1,1-dihydroxyethyl nitrate;N,N-dimethylmethanamine?
The InChIKey is DHNYAVRXCJBICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9N.C2H5NO5/c1-4(2)3;1-2(4,5)8-3(6)7/h1-3H3;4-5H,1H3.
What are the key properties of 1,1-dihydroxyethyl nitrate;N,N-dimethylmethanamine?
1,1-dihydroxyethyl nitrate;N,N-dimethylmethanamine has a molecular weight of 182.18 g/mol, XLogP of -0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroxyethyl nitrate;N,N-dimethylmethanamine is sourced from PubChem (CID 173008081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).