[(E)-3-(dimethylamino)-2-methyl-3-oxoprop-1-enyl] cyanate

C7H10N2O2 — CID 145492278

IUPAC[(E)-3-(dimethylamino)-2-methyl-3-oxoprop-1-enyl] cyanate
SMILESC/C(=C\OC#N)C(=O)N(C)C
InChIInChI=1S/C7H10N2O2/c1-6(4-11-5-8)7(10)9(2)3/h4H,1-3H3/b6-4+
InChIKeyMPIWCHPLUVCUNU-GQCTYLIASA-N
MW154.17 g/mol
LogP0.48
Rot. Bonds2

About [(E)-3-(dimethylamino)-2-methyl-3-oxoprop-1-enyl] cyanate

[(E)-3-(dimethylamino)-2-methyl-3-oxoprop-1-enyl] cyanate (PubChem CID 145492278) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is [(E)-3-(dimethylamino)-2-methyl-3-oxoprop-1-enyl] cyanate.

Molecular Properties

Compound Name[(E)-3-(dimethylamino)-2-methyl-3-oxoprop-1-enyl] cyanate
PubChem CID145492278
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name[(E)-3-(dimethylamino)-2-methyl-3-oxoprop-1-enyl] cyanate
SMILESC/C(=C\OC#N)C(=O)N(C)C
InChIInChI=1S/C7H10N2O2/c1-6(4-11-5-8)7(10)9(2)3/h4H,1-3H3/b6-4+
InChIKeyMPIWCHPLUVCUNU-GQCTYLIASA-N
XLogP0.48
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2E,4E)-6-(dimethylamino)-2,5-dimethyl-6-oxohexa-2,4-dienoate
CID 165175650
methyl 2-methylbut-2-enoate;N,N,2-trimethylbut-2-enamide
CID 91392043
N,N-dimethylacetamide;oxalonitrile
CID 174761763
(Z)-N,N,2-trimethylpent-2-enamide
CID 23256688
3-(dimethylamino)-2,3-dioxopropanoyl cyanide
CID 18719618
2-cyano-5-methoxy-N,N-dimethylpenta-2,4-dienamide
CID 54524751
bis(acetonitrile);tetrakis(N,N-dimethylacetamide);nickel(2+);ditetrafluoroborate
CID 139055748
cyano 2-methylbut-2-enoate
CID 154195789
lithium [[(E)-3-(dimethylamino)-2-methyl-3-oxoprop-1-enyl]-propan-2-ylamino]azanide
CID 168910402
(E)-N,N,2-trimethyl-3-phenylprop-2-enamide
CID 6372631
azane;N,N,2-trimethylprop-2-enamide
CID 162327856
acetonitrile;acetyl bromide;benzene
CID 162000268

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(dimethylamino)-2-methyl-3-oxoprop-1-enyl] cyanate?
The IUPAC name of [(E)-3-(dimethylamino)-2-methyl-3-oxoprop-1-enyl] cyanate (CID 145492278) is [(E)-3-(dimethylamino)-2-methyl-3-oxoprop-1-enyl] cyanate.
What is the SMILES notation for [(E)-3-(dimethylamino)-2-methyl-3-oxoprop-1-enyl] cyanate?
The canonical SMILES for [(E)-3-(dimethylamino)-2-methyl-3-oxoprop-1-enyl] cyanate is C/C(=C\OC#N)C(=O)N(C)C.
What is the InChIKey of [(E)-3-(dimethylamino)-2-methyl-3-oxoprop-1-enyl] cyanate?
The InChIKey is MPIWCHPLUVCUNU-GQCTYLIASA-N. The full InChI is InChI=1S/C7H10N2O2/c1-6(4-11-5-8)7(10)9(2)3/h4H,1-3H3/b6-4+.
What are the key properties of [(E)-3-(dimethylamino)-2-methyl-3-oxoprop-1-enyl] cyanate?
[(E)-3-(dimethylamino)-2-methyl-3-oxoprop-1-enyl] cyanate has a molecular weight of 154.17 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(dimethylamino)-2-methyl-3-oxoprop-1-enyl] cyanate is sourced from PubChem (CID 145492278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).