3-methyl-3-nitropentane-1,5-diamine;dihydrochloride

C6H17Cl2N3O2 — CID 131872100

IUPAC3-methyl-3-nitropentane-1,5-diamine;dihydrochloride
SMILESCC(CCN)(CCN)[N+](=O)[O-].Cl.Cl
InChIInChI=1S/C6H15N3O2.2ClH/c1-6(2-4-7,3-5-8)9(10)11;;/h2-5,7-8H2,1H3;2*1H
InChIKeyQTUPWEVMWBNBOB-UHFFFAOYSA-N
MW234.13 g/mol
LogP0.56
Rot. Bonds5

About 3-methyl-3-nitropentane-1,5-diamine;dihydrochloride

3-methyl-3-nitropentane-1,5-diamine;dihydrochloride (PubChem CID 131872100) has the molecular formula C6H17Cl2N3O2 and a molecular weight of 234.13 g/mol. Its IUPAC name is 3-methyl-3-nitropentane-1,5-diamine;dihydrochloride.

Molecular Properties

Compound Name3-methyl-3-nitropentane-1,5-diamine;dihydrochloride
PubChem CID131872100
Molecular FormulaC6H17Cl2N3O2
Molecular Weight234.13 g/mol
Exact Mass233.07
IUPAC Name3-methyl-3-nitropentane-1,5-diamine;dihydrochloride
SMILESCC(CCN)(CCN)[N+](=O)[O-].Cl.Cl
InChIInChI=1S/C6H15N3O2.2ClH/c1-6(2-4-7,3-5-8)9(10)11;;/h2-5,7-8H2,1H3;2*1H
InChIKeyQTUPWEVMWBNBOB-UHFFFAOYSA-N
XLogP0.56
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.13
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-nitropentane-1,5-diamine;dihydrochloride?
The IUPAC name of 3-methyl-3-nitropentane-1,5-diamine;dihydrochloride (CID 131872100) is 3-methyl-3-nitropentane-1,5-diamine;dihydrochloride.
What is the SMILES notation for 3-methyl-3-nitropentane-1,5-diamine;dihydrochloride?
The canonical SMILES for 3-methyl-3-nitropentane-1,5-diamine;dihydrochloride is CC(CCN)(CCN)[N+](=O)[O-].Cl.Cl.
What is the InChIKey of 3-methyl-3-nitropentane-1,5-diamine;dihydrochloride?
The InChIKey is QTUPWEVMWBNBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3O2.2ClH/c1-6(2-4-7,3-5-8)9(10)11;;/h2-5,7-8H2,1H3;2*1H.
What are the key properties of 3-methyl-3-nitropentane-1,5-diamine;dihydrochloride?
3-methyl-3-nitropentane-1,5-diamine;dihydrochloride has a molecular weight of 234.13 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-nitropentane-1,5-diamine;dihydrochloride is sourced from PubChem (CID 131872100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).