1-azidobutane;N-ethylnitramide

C6H15N5O2 — CID 175078003

IUPAC1-azidobutane;N-ethylnitramide
SMILESCCCCN=[N+]=[N-].CCN[N+](=O)[O-]
InChIInChI=1S/C4H9N3.C2H6N2O2/c1-2-3-4-6-7-5;1-2-3-4(5)6/h2-4H2,1H3;3H,2H2,1H3
InChIKeyJQDZMLUBWCRHLH-UHFFFAOYSA-N
MW189.22 g/mol
LogP1.88
Rot. Bonds5

About 1-azidobutane;N-ethylnitramide

1-azidobutane;N-ethylnitramide (PubChem CID 175078003) has the molecular formula C6H15N5O2 and a molecular weight of 189.22 g/mol. Its IUPAC name is 1-azidobutane;N-ethylnitramide.

Molecular Properties

Compound Name1-azidobutane;N-ethylnitramide
PubChem CID175078003
Molecular FormulaC6H15N5O2
Molecular Weight189.22 g/mol
Exact Mass189.12
IUPAC Name1-azidobutane;N-ethylnitramide
SMILESCCCCN=[N+]=[N-].CCN[N+](=O)[O-]
InChIInChI=1S/C4H9N3.C2H6N2O2/c1-2-3-4-6-7-5;1-2-3-4(5)6/h2-4H2,1H3;3H,2H2,1H3
InChIKeyJQDZMLUBWCRHLH-UHFFFAOYSA-N
XLogP1.88
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

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1-azido-12-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]dodecane
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1,5-diazido-2-nitropentane
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Frequently Asked Questions

What is the IUPAC name of 1-azidobutane;N-ethylnitramide?
The IUPAC name of 1-azidobutane;N-ethylnitramide (CID 175078003) is 1-azidobutane;N-ethylnitramide.
What is the SMILES notation for 1-azidobutane;N-ethylnitramide?
The canonical SMILES for 1-azidobutane;N-ethylnitramide is CCCCN=[N+]=[N-].CCN[N+](=O)[O-].
What is the InChIKey of 1-azidobutane;N-ethylnitramide?
The InChIKey is JQDZMLUBWCRHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N3.C2H6N2O2/c1-2-3-4-6-7-5;1-2-3-4(5)6/h2-4H2,1H3;3H,2H2,1H3.
What are the key properties of 1-azidobutane;N-ethylnitramide?
1-azidobutane;N-ethylnitramide has a molecular weight of 189.22 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azidobutane;N-ethylnitramide is sourced from PubChem (CID 175078003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).