1-azido-3-nitrosopropane

C3H6N4O — CID 90131569

IUPAC1-azido-3-nitrosopropane
SMILES[N-]=[N+]=NCCCN=O
InChIInChI=1S/C3H6N4O/c4-7-5-2-1-3-6-8/h1-3H2
InChIKeyYXKJZXUIZXUTBC-UHFFFAOYSA-N
MW114.11 g/mol
LogP1.45
Rot. Bonds4

About 1-azido-3-nitrosopropane

1-azido-3-nitrosopropane (PubChem CID 90131569) has the molecular formula C3H6N4O and a molecular weight of 114.11 g/mol. Its IUPAC name is 1-azido-3-nitrosopropane.

Molecular Properties

Compound Name1-azido-3-nitrosopropane
PubChem CID90131569
Molecular FormulaC3H6N4O
Molecular Weight114.11 g/mol
Exact Mass114.05
IUPAC Name1-azido-3-nitrosopropane
SMILES[N-]=[N+]=NCCCN=O
InChIInChI=1S/C3H6N4O/c4-7-5-2-1-3-6-8/h1-3H2
InChIKeyYXKJZXUIZXUTBC-UHFFFAOYSA-N
XLogP1.45
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.11
LogP ≤ 51.45
H-Bond Donors ≤ 50
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1,14-diazidotetradecane
CID 146463967
3-azidopropan-1-ol
CID 10996974
1-azidobutane
CID 4563922
5-azidopentanal
CID 14471037
3-azidopropane-1-sulfinate
CID 152765724
4-azidobutanoyl chloride
CID 11105514
1-azidohexadecane
CID 11230945
1-azidotriacontane
CID 71752669
9-azidononan-1-amine
CID 122424851
9-azidononane-1-thiol
CID 89455155
6-azidohexan-1-ol
CID 11051778
10-azidodecan-1-ol
CID 4641376

Frequently Asked Questions

What is the IUPAC name of 1-azido-3-nitrosopropane?
The IUPAC name of 1-azido-3-nitrosopropane (CID 90131569) is 1-azido-3-nitrosopropane.
What is the SMILES notation for 1-azido-3-nitrosopropane?
The canonical SMILES for 1-azido-3-nitrosopropane is [N-]=[N+]=NCCCN=O.
What is the InChIKey of 1-azido-3-nitrosopropane?
The InChIKey is YXKJZXUIZXUTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N4O/c4-7-5-2-1-3-6-8/h1-3H2.
What are the key properties of 1-azido-3-nitrosopropane?
1-azido-3-nitrosopropane has a molecular weight of 114.11 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-3-nitrosopropane is sourced from PubChem (CID 90131569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).