1-cyanoiminopropan-2-yl propan-2-yl carbonate

C8H12N2O3 — CID 139835122

IUPAC1-cyanoiminopropan-2-yl propan-2-yl carbonate
SMILESCC(C)OC(=O)OC(C)/C=N/C#N
InChIInChI=1S/C8H12N2O3/c1-6(2)12-8(11)13-7(3)4-10-5-9/h4,6-7H,1-3H3/b10-4+
InChIKeyXOJFZEICCVHLFT-ONNFQVAWSA-N
MW184.19 g/mol
LogP1.49
Rot. Bonds3

About 1-cyanoiminopropan-2-yl propan-2-yl carbonate

1-cyanoiminopropan-2-yl propan-2-yl carbonate (PubChem CID 139835122) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 1-cyanoiminopropan-2-yl propan-2-yl carbonate.

Molecular Properties

Compound Name1-cyanoiminopropan-2-yl propan-2-yl carbonate
PubChem CID139835122
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name1-cyanoiminopropan-2-yl propan-2-yl carbonate
SMILESCC(C)OC(=O)OC(C)/C=N/C#N
InChIInChI=1S/C8H12N2O3/c1-6(2)12-8(11)13-7(3)4-10-5-9/h4,6-7H,1-3H3/b10-4+
InChIKeyXOJFZEICCVHLFT-ONNFQVAWSA-N
XLogP1.49
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(E,2S)-pent-3-en-2-yl] propan-2-yl carbonate
CID 100943003
3-methylbutan-2-yl propan-2-yl carbonate
CID 23388328
[(2S)-3-methylbutan-2-yl] propan-2-yl carbonate
CID 118177700
propan-2-yl N-propan-2-yloxycarbonyliminocarbamate;hydrobromide
CID 174566980
(1-hydroxy-2-methylbut-3-enyl) propan-2-yl carbonate
CID 123199643
1-oxopropan-2-yloxycarbonyl acetate
CID 57152408
cyclohexane;hydroxy propan-2-yl carbonate
CID 174791698
carbonoperoxoyloxy propan-2-yl carbonate
CID 146240336
benzene;propan-2-yl N-propan-2-yloxycarbonyliminocarbamate
CID 174619153
propan-2-yl (E)-2-cyano-5-methylhex-2-enoate
CID 6052553
propan-2-yl 4-cyano-2-methylidenebut-3-enoate
CID 54085117
propan-2-yl (E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
CID 679324

Frequently Asked Questions

What is the IUPAC name of 1-cyanoiminopropan-2-yl propan-2-yl carbonate?
The IUPAC name of 1-cyanoiminopropan-2-yl propan-2-yl carbonate (CID 139835122) is 1-cyanoiminopropan-2-yl propan-2-yl carbonate.
What is the SMILES notation for 1-cyanoiminopropan-2-yl propan-2-yl carbonate?
The canonical SMILES for 1-cyanoiminopropan-2-yl propan-2-yl carbonate is CC(C)OC(=O)OC(C)/C=N/C#N.
What is the InChIKey of 1-cyanoiminopropan-2-yl propan-2-yl carbonate?
The InChIKey is XOJFZEICCVHLFT-ONNFQVAWSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-6(2)12-8(11)13-7(3)4-10-5-9/h4,6-7H,1-3H3/b10-4+.
What are the key properties of 1-cyanoiminopropan-2-yl propan-2-yl carbonate?
1-cyanoiminopropan-2-yl propan-2-yl carbonate has a molecular weight of 184.19 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoiminopropan-2-yl propan-2-yl carbonate is sourced from PubChem (CID 139835122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).