1-cyano-3-isocyanopropan-2-olate

C5H5N2O- — CID 58288801

IUPAC1-cyano-3-isocyanopropan-2-olate
SMILES[C-]#[N+]CC([O-])CC#N
InChIInChI=1S/C5H5N2O/c1-7-4-5(8)2-3-6/h5H,2,4H2/q-1
InChIKeyFZWRSONPNMVGPS-UHFFFAOYSA-N
MW109.11 g/mol
LogP-0.45
Rot. Bonds2

About 1-cyano-3-isocyanopropan-2-olate

1-cyano-3-isocyanopropan-2-olate (PubChem CID 58288801) has the molecular formula C5H5N2O- and a molecular weight of 109.11 g/mol. Its IUPAC name is 1-cyano-3-isocyanopropan-2-olate.

Molecular Properties

Compound Name1-cyano-3-isocyanopropan-2-olate
PubChem CID58288801
Molecular FormulaC5H5N2O-
Molecular Weight109.11 g/mol
Exact Mass109.04
IUPAC Name1-cyano-3-isocyanopropan-2-olate
SMILES[C-]#[N+]CC([O-])CC#N
InChIInChI=1S/C5H5N2O/c1-7-4-5(8)2-3-6/h5H,2,4H2/q-1
InChIKeyFZWRSONPNMVGPS-UHFFFAOYSA-N
XLogP-0.45
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.11
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-(isocyanomethyl)pentanedinitrile
CID 166506092
2-(isocyanomethyl)butanedinitrile
CID 167605832
(3R)-3-hydroxy-4-isocyanobutanoic acid;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanenitrile;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanoic acid;methane
CID 160831653
3-hydroxypentanedi(15N)nitrile
CID 25240589
ethane-1,1,2-tricarbonitrile
CID 534221
3,3-dichloropropanenitrile
CID 18537751
3-cyclohexyl-3-[[(3R,6R)-6-(1-cyclohexyl-2-isocyanoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propanenitrile
CID 162118134
1-isocyano-2-(isocyanomethyl)butane
CID 164991616
1-isocyanopropan-2-ol
CID 12975165
(3S)-3-aminobutanenitrile
CID 51418887
2-(isocyanomethyldiazenyl)acetonitrile
CID 167376417
1-isocyanooctane;8-isocyanooctanenitrile
CID 161128912

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-isocyanopropan-2-olate?
The IUPAC name of 1-cyano-3-isocyanopropan-2-olate (CID 58288801) is 1-cyano-3-isocyanopropan-2-olate.
What is the SMILES notation for 1-cyano-3-isocyanopropan-2-olate?
The canonical SMILES for 1-cyano-3-isocyanopropan-2-olate is [C-]#[N+]CC([O-])CC#N.
What is the InChIKey of 1-cyano-3-isocyanopropan-2-olate?
The InChIKey is FZWRSONPNMVGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N2O/c1-7-4-5(8)2-3-6/h5H,2,4H2/q-1.
What are the key properties of 1-cyano-3-isocyanopropan-2-olate?
1-cyano-3-isocyanopropan-2-olate has a molecular weight of 109.11 g/mol, XLogP of -0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-isocyanopropan-2-olate is sourced from PubChem (CID 58288801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).