butanedioic acid;1-isocyanatopropan-2-yl prop-2-enoate

C11H15NO7 — CID 174749598

IUPACbutanedioic acid;1-isocyanatopropan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CN=C=O.O=C(O)CCC(=O)O
InChIInChI=1S/C7H9NO3.C4H6O4/c1-3-7(10)11-6(2)4-8-5-9;5-3(6)1-2-4(7)8/h3,6H,1,4H2,2H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyRHQGYKATLXWDNX-UHFFFAOYSA-N
MW273.24 g/mol
LogP0.38
Rot. Bonds7

About butanedioic acid;1-isocyanatopropan-2-yl prop-2-enoate

butanedioic acid;1-isocyanatopropan-2-yl prop-2-enoate (PubChem CID 174749598) has the molecular formula C11H15NO7 and a molecular weight of 273.24 g/mol. Its IUPAC name is butanedioic acid;1-isocyanatopropan-2-yl prop-2-enoate.

Molecular Properties

Compound Namebutanedioic acid;1-isocyanatopropan-2-yl prop-2-enoate
PubChem CID174749598
Molecular FormulaC11H15NO7
Molecular Weight273.24 g/mol
Exact Mass273.08
IUPAC Namebutanedioic acid;1-isocyanatopropan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CN=C=O.O=C(O)CCC(=O)O
InChIInChI=1S/C7H9NO3.C4H6O4/c1-3-7(10)11-6(2)4-8-5-9;5-3(6)1-2-4(7)8/h3,6H,1,4H2,2H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyRHQGYKATLXWDNX-UHFFFAOYSA-N
XLogP0.38
TPSA130.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(Z)-but-2-enedioic acid;1-isocyanatopropan-2-yl prop-2-enoate
CID 174744640
4-isocyanatobutan-2-yl prop-2-enoate
CID 87301785
(3-isocyanato-2-methyl-1-prop-2-enoyloxypropyl) prop-2-enoate
CID 165178525
4-prop-2-enoyloxypentanoic acid
CID 87568780
4-oxo-4-[(2R)-2-prop-2-enoyloxypropoxy]butanoic acid
CID 134236430
1-isocyanatopropan-2-yl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 174829379
10-isocyanatodecan-2-yl prop-2-enoate
CID 141427144
hexanedioic acid;3-prop-2-enoyloxybutyl prop-2-enoate
CID 157302822
1-[3-isocyanato-5-(2-prop-2-enoyloxypropyl)phenyl]propan-2-yl prop-2-enoate
CID 141151690
4-methylpent-4-en-2-yl prop-2-enoate
CID 102248237
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
CID 172734708
CID 172734708

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;1-isocyanatopropan-2-yl prop-2-enoate?
The IUPAC name of butanedioic acid;1-isocyanatopropan-2-yl prop-2-enoate (CID 174749598) is butanedioic acid;1-isocyanatopropan-2-yl prop-2-enoate.
What is the SMILES notation for butanedioic acid;1-isocyanatopropan-2-yl prop-2-enoate?
The canonical SMILES for butanedioic acid;1-isocyanatopropan-2-yl prop-2-enoate is C=CC(=O)OC(C)CN=C=O.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;1-isocyanatopropan-2-yl prop-2-enoate?
The InChIKey is RHQGYKATLXWDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3.C4H6O4/c1-3-7(10)11-6(2)4-8-5-9;5-3(6)1-2-4(7)8/h3,6H,1,4H2,2H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;1-isocyanatopropan-2-yl prop-2-enoate?
butanedioic acid;1-isocyanatopropan-2-yl prop-2-enoate has a molecular weight of 273.24 g/mol, XLogP of 0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;1-isocyanatopropan-2-yl prop-2-enoate is sourced from PubChem (CID 174749598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).