2-ethyl-2-nitropropane-1,3-diol;hexane-1,6-diamine

C11H27N3O4 — CID 131729996

IUPAC2-ethyl-2-nitropropane-1,3-diol;hexane-1,6-diamine
SMILESCCC(CO)(CO)[N+](=O)[O-].NCCCCCCN
InChIInChI=1S/C6H16N2.C5H11NO4/c7-5-3-1-2-4-6-8;1-2-5(3-7,4-8)6(9)10/h1-8H2;7-8H,2-4H2,1H3
InChIKeyMEWNWMGQTQDHKB-UHFFFAOYSA-N
MW265.35 g/mol
LogP-0.14
Rot. Bonds9

About 2-ethyl-2-nitropropane-1,3-diol;hexane-1,6-diamine

2-ethyl-2-nitropropane-1,3-diol;hexane-1,6-diamine (PubChem CID 131729996) has the molecular formula C11H27N3O4 and a molecular weight of 265.35 g/mol. Its IUPAC name is 2-ethyl-2-nitropropane-1,3-diol;hexane-1,6-diamine.

Molecular Properties

Compound Name2-ethyl-2-nitropropane-1,3-diol;hexane-1,6-diamine
PubChem CID131729996
Molecular FormulaC11H27N3O4
Molecular Weight265.35 g/mol
Exact Mass265.20
IUPAC Name2-ethyl-2-nitropropane-1,3-diol;hexane-1,6-diamine
SMILESCCC(CO)(CO)[N+](=O)[O-].NCCCCCCN
InChIInChI=1S/C6H16N2.C5H11NO4/c7-5-3-1-2-4-6-8;1-2-5(3-7,4-8)6(9)10/h1-8H2;7-8H,2-4H2,1H3
InChIKeyMEWNWMGQTQDHKB-UHFFFAOYSA-N
XLogP-0.14
TPSA135.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

ethanamine;2-(hydroxymethyl)-2-nitropropane-1,3-diol
CID 174743250
2-ethyl-2-nitrooctan-1-ol;nitric acid
CID 88722993
2-ethyl-2-nitrobutan-1-amine
CID 122605917
2-hexyl-2-nitrononan-1-ol
CID 87201075
2-nitro-2-propyloctan-1-ol
CID 87201120
tris(nitric acid);tris(octan-1-amine)
CID 173444772
2-nitro-2-pentylheptan-1-ol
CID 87201094
2-butyl-2-nitroheptan-1-ol
CID 87201188
CID 174619786
CID 174619786
6-[2-(hydroxymethyl)-2-nitrobutoxy]-6-oxohexanoic acid
CID 175172995
ethanol;octane-1,8-diamine
CID 159247635
2-[[6-[[2-hydroperoxy-2-(hydroxymethyl)butyl]-[2-(hydroxymethyl)-2-nitrobutyl]amino]hexyl-[2-(hydroxymethyl)-2-nitrobutyl]amino]methyl]-2-nitrobutan-1-ol
CID 118944208

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-nitropropane-1,3-diol;hexane-1,6-diamine?
The IUPAC name of 2-ethyl-2-nitropropane-1,3-diol;hexane-1,6-diamine (CID 131729996) is 2-ethyl-2-nitropropane-1,3-diol;hexane-1,6-diamine.
What is the SMILES notation for 2-ethyl-2-nitropropane-1,3-diol;hexane-1,6-diamine?
The canonical SMILES for 2-ethyl-2-nitropropane-1,3-diol;hexane-1,6-diamine is CCC(CO)(CO)[N+](=O)[O-].NCCCCCCN.
What is the InChIKey of 2-ethyl-2-nitropropane-1,3-diol;hexane-1,6-diamine?
The InChIKey is MEWNWMGQTQDHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2.C5H11NO4/c7-5-3-1-2-4-6-8;1-2-5(3-7,4-8)6(9)10/h1-8H2;7-8H,2-4H2,1H3.
What are the key properties of 2-ethyl-2-nitropropane-1,3-diol;hexane-1,6-diamine?
2-ethyl-2-nitropropane-1,3-diol;hexane-1,6-diamine has a molecular weight of 265.35 g/mol, XLogP of -0.14, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-nitropropane-1,3-diol;hexane-1,6-diamine is sourced from PubChem (CID 131729996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).