4,4-dinitrobutan-1-amine

C4H9N3O4 — CID 151719818

IUPAC4,4-dinitrobutan-1-amine
SMILESNCCCC([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H9N3O4/c5-3-1-2-4(6(8)9)7(10)11/h4H,1-3,5H2
InChIKeyRIILIWCQZBSEIQ-UHFFFAOYSA-N
MW163.13 g/mol
LogP-0.40
Rot. Bonds5

About 4,4-dinitrobutan-1-amine

4,4-dinitrobutan-1-amine (PubChem CID 151719818) has the molecular formula C4H9N3O4 and a molecular weight of 163.13 g/mol. Its IUPAC name is 4,4-dinitrobutan-1-amine.

Molecular Properties

Compound Name4,4-dinitrobutan-1-amine
PubChem CID151719818
Molecular FormulaC4H9N3O4
Molecular Weight163.13 g/mol
Exact Mass163.06
IUPAC Name4,4-dinitrobutan-1-amine
SMILESNCCCC([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H9N3O4/c5-3-1-2-4(6(8)9)7(10)11/h4H,1-3,5H2
InChIKeyRIILIWCQZBSEIQ-UHFFFAOYSA-N
XLogP-0.40
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.13
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-Dinitro-1-aminopropane
CID 15820033
N-fluoro-4-nitrobutan-1-amine
CID 129802300
3,3-Dinitrobutylamine
CID 427016
N-nitrobutylamine
CID 18931601
1-Amino-5-nitro-pentane
CID 18987841
N-chloro-N-nitrobutylamine
CID 129802769
CID 412149
CID 412149
N-(4-nitrobutyl)hydroxylamine
CID 11819122
4-Nitrobutan-1-amine;hydrochloride
CID 18931600
2,2-Dinitropentane-1,1,1,5-tetramine
CID 22665336
3,3-Dinitrobutan-1-amine;hydrochloride
CID 24195915
1,1-Dinitropentane-1,5-diamine
CID 53934424

Frequently Asked Questions

What is the IUPAC name of 4,4-dinitrobutan-1-amine?
The IUPAC name of 4,4-dinitrobutan-1-amine (CID 151719818) is 4,4-dinitrobutan-1-amine.
What is the SMILES notation for 4,4-dinitrobutan-1-amine?
The canonical SMILES for 4,4-dinitrobutan-1-amine is NCCCC([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 4,4-dinitrobutan-1-amine?
The InChIKey is RIILIWCQZBSEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N3O4/c5-3-1-2-4(6(8)9)7(10)11/h4H,1-3,5H2.
What are the key properties of 4,4-dinitrobutan-1-amine?
4,4-dinitrobutan-1-amine has a molecular weight of 163.13 g/mol, XLogP of -0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dinitrobutan-1-amine is sourced from PubChem (CID 151719818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).