azane;prop-2-enyl carbonochloridate

C4H8ClNO2 — CID 18433641

IUPACazane;prop-2-enyl carbonochloridate
SMILESC=CCOC(=O)Cl.N
InChIInChI=1S/C4H5ClO2.H3N/c1-2-3-7-4(5)6;/h2H,1,3H2;1H3
InChIKeyOEBWYXLAAJUFKP-UHFFFAOYSA-N
MW137.57 g/mol
LogP1.71
Rot. Bonds2

About azane;prop-2-enyl carbonochloridate

azane;prop-2-enyl carbonochloridate (PubChem CID 18433641) has the molecular formula C4H8ClNO2 and a molecular weight of 137.57 g/mol. Its IUPAC name is azane;prop-2-enyl carbonochloridate.

Molecular Properties

Compound Nameazane;prop-2-enyl carbonochloridate
PubChem CID18433641
Molecular FormulaC4H8ClNO2
Molecular Weight137.57 g/mol
Exact Mass137.02
IUPAC Nameazane;prop-2-enyl carbonochloridate
SMILESC=CCOC(=O)Cl.N
InChIInChI=1S/C4H5ClO2.H3N/c1-2-3-7-4(5)6;/h2H,1,3H2;1H3
InChIKeyOEBWYXLAAJUFKP-UHFFFAOYSA-N
XLogP1.71
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.57
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;prop-2-enyl carbonochloridate?
The IUPAC name of azane;prop-2-enyl carbonochloridate (CID 18433641) is azane;prop-2-enyl carbonochloridate.
What is the SMILES notation for azane;prop-2-enyl carbonochloridate?
The canonical SMILES for azane;prop-2-enyl carbonochloridate is C=CCOC(=O)Cl.N.
What is the InChIKey of azane;prop-2-enyl carbonochloridate?
The InChIKey is OEBWYXLAAJUFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClO2.H3N/c1-2-3-7-4(5)6;/h2H,1,3H2;1H3.
What are the key properties of azane;prop-2-enyl carbonochloridate?
azane;prop-2-enyl carbonochloridate has a molecular weight of 137.57 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;prop-2-enyl carbonochloridate is sourced from PubChem (CID 18433641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).