(1-cyanato-2-methylbutyl) 2-methylprop-2-enoate

C10H15NO3 — CID 151832638

IUPAC(1-cyanato-2-methylbutyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(OC#N)C(C)CC
InChIInChI=1S/C10H15NO3/c1-5-8(4)10(13-6-11)14-9(12)7(2)3/h8,10H,2,5H2,1,3-4H3
InChIKeySEZGBIODBYEPOR-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.98
Rot. Bonds5

About (1-cyanato-2-methylbutyl) 2-methylprop-2-enoate

(1-cyanato-2-methylbutyl) 2-methylprop-2-enoate (PubChem CID 151832638) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is (1-cyanato-2-methylbutyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-cyanato-2-methylbutyl) 2-methylprop-2-enoate
PubChem CID151832638
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name(1-cyanato-2-methylbutyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(OC#N)C(C)CC
InChIInChI=1S/C10H15NO3/c1-5-8(4)10(13-6-11)14-9(12)7(2)3/h8,10H,2,5H2,1,3-4H3
InChIKeySEZGBIODBYEPOR-UHFFFAOYSA-N
XLogP1.98
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 139940333
1-cyanopropyl 2-methylprop-2-enoate
CID 22596498
1-phosphanylpropyl 2-methylprop-2-enoate
CID 155643080
cyanato(2-methylprop-2-enoyloxy)methanesulfonic acid
CID 172776703
propan-2-yl 2-methylprop-2-enoate
CID 146421311
[cyano(methoxy)methyl] 2-methylprop-2-enoate
CID 139981516
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
[1-bis[2-methyl-1-(2-methylprop-2-enoyloxy)propoxy]phosphoryloxy-2-methylpropyl] 2-methylprop-2-enoate
CID 139762333
1-thiocyanatobutyl 2-methylprop-2-enoate
CID 143220371
1-acetyloxyethyl 2-methylprop-2-enoate
CID 18517368
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
[3-methyl-3-(methylamino)pentan-2-yl] 2-methylprop-2-enoate
CID 91213887

Frequently Asked Questions

What is the IUPAC name of (1-cyanato-2-methylbutyl) 2-methylprop-2-enoate?
The IUPAC name of (1-cyanato-2-methylbutyl) 2-methylprop-2-enoate (CID 151832638) is (1-cyanato-2-methylbutyl) 2-methylprop-2-enoate.
What is the SMILES notation for (1-cyanato-2-methylbutyl) 2-methylprop-2-enoate?
The canonical SMILES for (1-cyanato-2-methylbutyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(OC#N)C(C)CC.
What is the InChIKey of (1-cyanato-2-methylbutyl) 2-methylprop-2-enoate?
The InChIKey is SEZGBIODBYEPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-5-8(4)10(13-6-11)14-9(12)7(2)3/h8,10H,2,5H2,1,3-4H3.
What are the key properties of (1-cyanato-2-methylbutyl) 2-methylprop-2-enoate?
(1-cyanato-2-methylbutyl) 2-methylprop-2-enoate has a molecular weight of 197.23 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanato-2-methylbutyl) 2-methylprop-2-enoate is sourced from PubChem (CID 151832638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).