cyano prop-2-enoate;hydrochloride

C4H4ClNO2 — CID 172755878

IUPACcyano prop-2-enoate;hydrochloride
SMILESC=CC(=O)OC#N.Cl
InChIInChI=1S/C4H3NO2.ClH/c1-2-4(6)7-3-5;/h2H,1H2;1H
InChIKeyLABCLGXGXXBAOA-UHFFFAOYSA-N
MW133.53 g/mol
LogP0.62
Rot. Bonds1

About cyano prop-2-enoate;hydrochloride

cyano prop-2-enoate;hydrochloride (PubChem CID 172755878) has the molecular formula C4H4ClNO2 and a molecular weight of 133.53 g/mol. Its IUPAC name is cyano prop-2-enoate;hydrochloride.

Molecular Properties

Compound Namecyano prop-2-enoate;hydrochloride
PubChem CID172755878
Molecular FormulaC4H4ClNO2
Molecular Weight133.53 g/mol
Exact Mass132.99
IUPAC Namecyano prop-2-enoate;hydrochloride
SMILESC=CC(=O)OC#N.Cl
InChIInChI=1S/C4H3NO2.ClH/c1-2-4(6)7-3-5;/h2H,1H2;1H
InChIKeyLABCLGXGXXBAOA-UHFFFAOYSA-N
XLogP0.62
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.53
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 161341414
CID 161341414
cyano prop-2-enoate;methane
CID 87874078
cyano prop-2-enoate;cyclohexane
CID 175401301
cyano prop-2-enoate;ethane-1,2-diol
CID 175554728
cyano prop-2-enoate;thiophene
CID 175976744
4-cyanato-4-oxobut-2-enoic acid
CID 54355901
acetonitrile;methyl prop-2-enoate
CID 157447845
nonakis(methyl prop-2-enoate);(prop-2-enenitrile)
CID 173438975
2-cyanopropan-2-yl prop-2-enoate
CID 87192601
3-cyanatopropyl prop-2-enoate
CID 54399248
methyl prop-2-enoate;prop-2-enamide;prop-2-enenitrile
CID 159336201
cyano 3-ethoxyprop-2-enoate
CID 87984683

Frequently Asked Questions

What is the IUPAC name of cyano prop-2-enoate;hydrochloride?
The IUPAC name of cyano prop-2-enoate;hydrochloride (CID 172755878) is cyano prop-2-enoate;hydrochloride.
What is the SMILES notation for cyano prop-2-enoate;hydrochloride?
The canonical SMILES for cyano prop-2-enoate;hydrochloride is C=CC(=O)OC#N.Cl.
What is the InChIKey of cyano prop-2-enoate;hydrochloride?
The InChIKey is LABCLGXGXXBAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO2.ClH/c1-2-4(6)7-3-5;/h2H,1H2;1H.
What are the key properties of cyano prop-2-enoate;hydrochloride?
cyano prop-2-enoate;hydrochloride has a molecular weight of 133.53 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyano prop-2-enoate;hydrochloride is sourced from PubChem (CID 172755878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).