1-azido-2-isocyanopropane

C4H6N4 — CID 75114024

IUPAC1-azido-2-isocyanopropane
SMILES[C-]#[N+]C(C)CN=[N+]=[N-]
InChIInChI=1S/C4H6N4/c1-4(6-2)3-7-8-5/h4H,3H2,1H3
InChIKeyRFRFLJYBSXCDHT-UHFFFAOYSA-N
MW110.12 g/mol
LogP1.60
Rot. Bonds2

About 1-azido-2-isocyanopropane

1-azido-2-isocyanopropane (PubChem CID 75114024) has the molecular formula C4H6N4 and a molecular weight of 110.12 g/mol. Its IUPAC name is 1-azido-2-isocyanopropane.

Molecular Properties

Compound Name1-azido-2-isocyanopropane
PubChem CID75114024
Molecular FormulaC4H6N4
Molecular Weight110.12 g/mol
Exact Mass110.06
IUPAC Name1-azido-2-isocyanopropane
SMILES[C-]#[N+]C(C)CN=[N+]=[N-]
InChIInChI=1S/C4H6N4/c1-4(6-2)3-7-8-5/h4H,3H2,1H3
InChIKeyRFRFLJYBSXCDHT-UHFFFAOYSA-N
XLogP1.60
TPSA53.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.12
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azido-2-isocyanopropane?
The IUPAC name of 1-azido-2-isocyanopropane (CID 75114024) is 1-azido-2-isocyanopropane.
What is the SMILES notation for 1-azido-2-isocyanopropane?
The canonical SMILES for 1-azido-2-isocyanopropane is [C-]#[N+]C(C)CN=[N+]=[N-].
What is the InChIKey of 1-azido-2-isocyanopropane?
The InChIKey is RFRFLJYBSXCDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4/c1-4(6-2)3-7-8-5/h4H,3H2,1H3.
What are the key properties of 1-azido-2-isocyanopropane?
1-azido-2-isocyanopropane has a molecular weight of 110.12 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-2-isocyanopropane is sourced from PubChem (CID 75114024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).