(2-isocyanato-3-methylbutyl) prop-2-enoate

C9H13NO3 — CID 150862263

IUPAC(2-isocyanato-3-methylbutyl) prop-2-enoate
SMILESC=CC(=O)OCC(N=C=O)C(C)C
InChIInChI=1S/C9H13NO3/c1-4-9(12)13-5-8(7(2)3)10-6-11/h4,7-8H,1,5H2,2-3H3
InChIKeyKSHFECQPFRAGSG-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.08
Rot. Bonds5

About (2-isocyanato-3-methylbutyl) prop-2-enoate

(2-isocyanato-3-methylbutyl) prop-2-enoate (PubChem CID 150862263) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (2-isocyanato-3-methylbutyl) prop-2-enoate.

Molecular Properties

Compound Name(2-isocyanato-3-methylbutyl) prop-2-enoate
PubChem CID150862263
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(2-isocyanato-3-methylbutyl) prop-2-enoate
SMILESC=CC(=O)OCC(N=C=O)C(C)C
InChIInChI=1S/C9H13NO3/c1-4-9(12)13-5-8(7(2)3)10-6-11/h4,7-8H,1,5H2,2-3H3
InChIKeyKSHFECQPFRAGSG-UHFFFAOYSA-N
XLogP1.08
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-isocyanatopentan-2-yl prop-2-enoate
CID 57103280
(11-isocyanato-2-methylundecyl) prop-2-enoate
CID 175571488
2-isocyanatoheptyl prop-2-enoate
CID 137478345
2-chloropropyl prop-2-enoate;prop-2-enoic acid
CID 175785601
[2-methyl-3-(2-methyl-3-prop-2-enoyloxypropoxy)carbonyloxypropyl] prop-2-enoate
CID 139835678
3-hydroxy-2-(prop-2-enoyloxymethyl)butanoic acid
CID 174714719
3-isocyanatohexyl prop-2-enoate
CID 88743681
ethyl prop-2-enoate;methylimino(oxo)methane
CID 160786021
methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl prop-2-enoate
CID 139889526
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl prop-2-enoate
CID 121420632
formic acid;1-isocyanatoethyl prop-2-enoate
CID 175319807

Frequently Asked Questions

What is the IUPAC name of (2-isocyanato-3-methylbutyl) prop-2-enoate?
The IUPAC name of (2-isocyanato-3-methylbutyl) prop-2-enoate (CID 150862263) is (2-isocyanato-3-methylbutyl) prop-2-enoate.
What is the SMILES notation for (2-isocyanato-3-methylbutyl) prop-2-enoate?
The canonical SMILES for (2-isocyanato-3-methylbutyl) prop-2-enoate is C=CC(=O)OCC(N=C=O)C(C)C.
What is the InChIKey of (2-isocyanato-3-methylbutyl) prop-2-enoate?
The InChIKey is KSHFECQPFRAGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-4-9(12)13-5-8(7(2)3)10-6-11/h4,7-8H,1,5H2,2-3H3.
What are the key properties of (2-isocyanato-3-methylbutyl) prop-2-enoate?
(2-isocyanato-3-methylbutyl) prop-2-enoate has a molecular weight of 183.21 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-isocyanato-3-methylbutyl) prop-2-enoate is sourced from PubChem (CID 150862263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).