2-isocyanobutyl 2-methylprop-2-enoate

C9H13NO2 — CID 141496484

IUPAC2-isocyanobutyl 2-methylprop-2-enoate
SMILES[C-]#[N+]C(CC)COC(=O)C(=C)C
InChIInChI=1S/C9H13NO2/c1-5-8(10-4)6-12-9(11)7(2)3/h8H,2,5-6H2,1,3H3
InChIKeyROSIQARVJJEVJQ-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.80
Rot. Bonds4

About 2-isocyanobutyl 2-methylprop-2-enoate

2-isocyanobutyl 2-methylprop-2-enoate (PubChem CID 141496484) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-isocyanobutyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-isocyanobutyl 2-methylprop-2-enoate
PubChem CID141496484
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name2-isocyanobutyl 2-methylprop-2-enoate
SMILES[C-]#[N+]C(CC)COC(=O)C(=C)C
InChIInChI=1S/C9H13NO2/c1-5-8(10-4)6-12-9(11)7(2)3/h8H,2,5-6H2,1,3H3
InChIKeyROSIQARVJJEVJQ-UHFFFAOYSA-N
XLogP1.80
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethylbutyl 2-methylprop-2-enoate
CID 18361655
triethyl(2-methylprop-2-enoyloxymethyl)phosphanium
CID 18683050
(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoic acid
CID 24812035
ethane;2-methanidylpropyl 2-methylprop-2-enoate;tungsten(2+)
CID 20605307
[2-amino-4-(diethylamino)butyl] 2-methylprop-2-enoate
CID 57050528
2-dimethylsilyloxybutyl 2-methylprop-2-enoate
CID 123902003
[3-methoxy-2-(methoxymethyl)propyl] 2-methylprop-2-enoate
CID 58701380
ethyl 2-methylprop-2-enoate
CID 130475774
2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
2-ethenoxybutyl 2-methylprop-2-enoate
CID 87422864
2-(2-methylprop-2-enoxy)butyl 2-methylprop-2-enoate
CID 153321870

Frequently Asked Questions

What is the IUPAC name of 2-isocyanobutyl 2-methylprop-2-enoate?
The IUPAC name of 2-isocyanobutyl 2-methylprop-2-enoate (CID 141496484) is 2-isocyanobutyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-isocyanobutyl 2-methylprop-2-enoate?
The canonical SMILES for 2-isocyanobutyl 2-methylprop-2-enoate is [C-]#[N+]C(CC)COC(=O)C(=C)C.
What is the InChIKey of 2-isocyanobutyl 2-methylprop-2-enoate?
The InChIKey is ROSIQARVJJEVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-5-8(10-4)6-12-9(11)7(2)3/h8H,2,5-6H2,1,3H3.
What are the key properties of 2-isocyanobutyl 2-methylprop-2-enoate?
2-isocyanobutyl 2-methylprop-2-enoate has a molecular weight of 167.21 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanobutyl 2-methylprop-2-enoate is sourced from PubChem (CID 141496484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).