1-isocyanatoethyl (E)-3-hydroxy-2-methylprop-2-enoate

C7H9NO4 — CID 139794747

IUPAC1-isocyanatoethyl (E)-3-hydroxy-2-methylprop-2-enoate
SMILESC/C(=C\O)C(=O)OC(C)N=C=O
InChIInChI=1S/C7H9NO4/c1-5(3-9)7(11)12-6(2)8-4-10/h3,6,9H,1-2H3/b5-3+
InChIKeyWZORTXCHNPOHLI-HWKANZROSA-N
MW171.15 g/mol
LogP0.67
Rot. Bonds3

About 1-isocyanatoethyl (E)-3-hydroxy-2-methylprop-2-enoate

1-isocyanatoethyl (E)-3-hydroxy-2-methylprop-2-enoate (PubChem CID 139794747) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is 1-isocyanatoethyl (E)-3-hydroxy-2-methylprop-2-enoate.

Molecular Properties

Compound Name1-isocyanatoethyl (E)-3-hydroxy-2-methylprop-2-enoate
PubChem CID139794747
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name1-isocyanatoethyl (E)-3-hydroxy-2-methylprop-2-enoate
SMILESC/C(=C\O)C(=O)OC(C)N=C=O
InChIInChI=1S/C7H9NO4/c1-5(3-9)7(11)12-6(2)8-4-10/h3,6,9H,1-2H3/b5-3+
InChIKeyWZORTXCHNPOHLI-HWKANZROSA-N
XLogP0.67
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

1-isocyanatoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 174742154
formic acid;1-isocyanatoethyl prop-2-enoate
CID 175319807
1-isocyanatoethyl carbamate;prop-2-enoic acid
CID 87945469
1-isocyanatoethyl butanoate
CID 87950357
butyl carbamate;1-isocyanatoethyl 2-methylprop-2-enoate
CID 175048672
3-isocyanatobutan-2-yl acetate
CID 90360581
1-isothiocyanatoethyl acetate
CID 87196240
hydroxy-(1-isocyanatoethoxy)-oxophosphanium
CID 174762734
1-isocyanatoethyl methanesulfonate
CID 57315486
(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid
CID 139788321
dipropan-2-yl (2S)-2-isocyanatobutanedioate
CID 131850543
2-isocyanatopropane;2-methylprop-2-enoic acid
CID 157126951

Frequently Asked Questions

What is the IUPAC name of 1-isocyanatoethyl (E)-3-hydroxy-2-methylprop-2-enoate?
The IUPAC name of 1-isocyanatoethyl (E)-3-hydroxy-2-methylprop-2-enoate (CID 139794747) is 1-isocyanatoethyl (E)-3-hydroxy-2-methylprop-2-enoate.
What is the SMILES notation for 1-isocyanatoethyl (E)-3-hydroxy-2-methylprop-2-enoate?
The canonical SMILES for 1-isocyanatoethyl (E)-3-hydroxy-2-methylprop-2-enoate is C/C(=C\O)C(=O)OC(C)N=C=O.
What is the InChIKey of 1-isocyanatoethyl (E)-3-hydroxy-2-methylprop-2-enoate?
The InChIKey is WZORTXCHNPOHLI-HWKANZROSA-N. The full InChI is InChI=1S/C7H9NO4/c1-5(3-9)7(11)12-6(2)8-4-10/h3,6,9H,1-2H3/b5-3+.
What are the key properties of 1-isocyanatoethyl (E)-3-hydroxy-2-methylprop-2-enoate?
1-isocyanatoethyl (E)-3-hydroxy-2-methylprop-2-enoate has a molecular weight of 171.15 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatoethyl (E)-3-hydroxy-2-methylprop-2-enoate is sourced from PubChem (CID 139794747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).