2-isocyanatoprop-2-enoic acid;bis(prop-2-enoic acid)

C10H11NO7 — CID 175460644

IUPAC2-isocyanatoprop-2-enoic acid;bis(prop-2-enoic acid)
SMILESC=C(N=C=O)C(=O)O.C=CC(=O)O.C=CC(=O)O
InChIInChI=1S/C4H3NO3.2C3H4O2/c1-3(4(7)8)5-2-6;2*1-2-3(4)5/h1H2,(H,7,8);2*2H,1H2,(H,4,5)
InChIKeyWUDJWRBGWABENE-UHFFFAOYSA-N
MW257.20 g/mol
LogP0.43
Rot. Bonds4

About 2-isocyanatoprop-2-enoic acid;bis(prop-2-enoic acid)

2-isocyanatoprop-2-enoic acid;bis(prop-2-enoic acid) (PubChem CID 175460644) has the molecular formula C10H11NO7 and a molecular weight of 257.20 g/mol. Its IUPAC name is 2-isocyanatoprop-2-enoic acid;bis(prop-2-enoic acid).

Molecular Properties

Compound Name2-isocyanatoprop-2-enoic acid;bis(prop-2-enoic acid)
PubChem CID175460644
Molecular FormulaC10H11NO7
Molecular Weight257.20 g/mol
Exact Mass257.05
IUPAC Name2-isocyanatoprop-2-enoic acid;bis(prop-2-enoic acid)
SMILESC=C(N=C=O)C(=O)O.C=CC(=O)O.C=CC(=O)O
InChIInChI=1S/C4H3NO3.2C3H4O2/c1-3(4(7)8)5-2-6;2*1-2-3(4)5/h1H2,(H,7,8);2*2H,1H2,(H,4,5)
InChIKeyWUDJWRBGWABENE-UHFFFAOYSA-N
XLogP0.43
TPSA141.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

carbon dioxide;prop-2-enoic acid
CID 91485631
2-hydroxyprop-2-enoic acid;bis(prop-2-enoic acid)
CID 87459377
prop-2-enoic acid;tetraisocyanatosilane;hydrofluoride
CID 174949820
propa-1,2-diene;prop-2-enoic acid
CID 87528700
prop-2-enoic acid;hydrochloride
CID 22354205
bis(prop-2-enoic acid);hydrochloride
CID 88811054
iron(2+);prop-2-enoic acid
CID 10290804
cerium;bis(prop-2-enoic acid)
CID 169316659
CID 87061462
CID 87061462
azane;prop-2-enoic acid
CID 173158019
prop-2-enoic acid;hexahydrate
CID 172682107
lutetium;tris(prop-2-enoic acid)
CID 168865611

Frequently Asked Questions

What is the IUPAC name of 2-isocyanatoprop-2-enoic acid;bis(prop-2-enoic acid)?
The IUPAC name of 2-isocyanatoprop-2-enoic acid;bis(prop-2-enoic acid) (CID 175460644) is 2-isocyanatoprop-2-enoic acid;bis(prop-2-enoic acid).
What is the SMILES notation for 2-isocyanatoprop-2-enoic acid;bis(prop-2-enoic acid)?
The canonical SMILES for 2-isocyanatoprop-2-enoic acid;bis(prop-2-enoic acid) is C=C(N=C=O)C(=O)O.C=CC(=O)O.C=CC(=O)O.
What is the InChIKey of 2-isocyanatoprop-2-enoic acid;bis(prop-2-enoic acid)?
The InChIKey is WUDJWRBGWABENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO3.2C3H4O2/c1-3(4(7)8)5-2-6;2*1-2-3(4)5/h1H2,(H,7,8);2*2H,1H2,(H,4,5).
What are the key properties of 2-isocyanatoprop-2-enoic acid;bis(prop-2-enoic acid)?
2-isocyanatoprop-2-enoic acid;bis(prop-2-enoic acid) has a molecular weight of 257.20 g/mol, XLogP of 0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatoprop-2-enoic acid;bis(prop-2-enoic acid) is sourced from PubChem (CID 175460644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).