2,2-dinitroethane-1,1-diamine

C2H6N4O4 — CID 10130041

IUPAC2,2-dinitroethane-1,1-diamine
SMILESNC(N)C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C2H6N4O4/c3-1(4)2(5(7)8)6(9)10/h1-2H,3-4H2
InChIKeyCQUGMNZDMWRAAN-UHFFFAOYSA-N
MW150.09 g/mol
LogP-1.89
Rot. Bonds3

About 2,2-dinitroethane-1,1-diamine

2,2-dinitroethane-1,1-diamine (PubChem CID 10130041) has the molecular formula C2H6N4O4 and a molecular weight of 150.09 g/mol. Its IUPAC name is 2,2-dinitroethane-1,1-diamine.

Molecular Properties

Compound Name2,2-dinitroethane-1,1-diamine
PubChem CID10130041
Molecular FormulaC2H6N4O4
Molecular Weight150.09 g/mol
Exact Mass150.04
IUPAC Name2,2-dinitroethane-1,1-diamine
SMILESNC(N)C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C2H6N4O4/c3-1(4)2(5(7)8)6(9)10/h1-2H,3-4H2
InChIKeyCQUGMNZDMWRAAN-UHFFFAOYSA-N
XLogP-1.89
TPSA138.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.09
LogP ≤ 5-1.89
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

2-Fluoro-2,2-dinitroethan-1-amine
CID 13015173
3-Dinitro-1-aminopropane
CID 15820033
2-Nitroethanamine
CID 11378445
2,2-Dinitroethan-1-amine
CID 15180700
3,3,3-Trinitro-1-aminopropane
CID 23423628
Trinitroethylamine
CID 88843803
1-Fluoro-2,2-dinitroethanamine
CID 20481524
3-Trinitro-1-aminopropane
CID 129807232
3,3,3-Trinitropropan-1-aminium nitrate
CID 139169656
N-(2-nitroethyl)hydroxylamine
CID 10441659
1,1-Dinitroethane-1,2-diamine
CID 17939508
1,1-Dinitrosoethane-1,2-diamine
CID 20321724

Frequently Asked Questions

What is the IUPAC name of 2,2-dinitroethane-1,1-diamine?
The IUPAC name of 2,2-dinitroethane-1,1-diamine (CID 10130041) is 2,2-dinitroethane-1,1-diamine.
What is the SMILES notation for 2,2-dinitroethane-1,1-diamine?
The canonical SMILES for 2,2-dinitroethane-1,1-diamine is NC(N)C([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2,2-dinitroethane-1,1-diamine?
The InChIKey is CQUGMNZDMWRAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6N4O4/c3-1(4)2(5(7)8)6(9)10/h1-2H,3-4H2.
What are the key properties of 2,2-dinitroethane-1,1-diamine?
2,2-dinitroethane-1,1-diamine has a molecular weight of 150.09 g/mol, XLogP of -1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dinitroethane-1,1-diamine is sourced from PubChem (CID 10130041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).