2-isocyanatopropane;2-methylprop-2-enoic acid

C8H13NO3 — CID 157126951

IUPAC2-isocyanatopropane;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CC(C)N=C=O
InChIInChI=1S/C4H7NO.C4H6O2/c1-4(2)5-3-6;1-3(2)4(5)6/h4H,1-2H3;1H2,2H3,(H,5,6)
InChIKeyAIPQARPHNTXTJD-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.38
Rot. Bonds2

About 2-isocyanatopropane;2-methylprop-2-enoic acid

2-isocyanatopropane;2-methylprop-2-enoic acid (PubChem CID 157126951) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-isocyanatopropane;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name2-isocyanatopropane;2-methylprop-2-enoic acid
PubChem CID157126951
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2-isocyanatopropane;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CC(C)N=C=O
InChIInChI=1S/C4H7NO.C4H6O2/c1-4(2)5-3-6;1-3(2)4(5)6/h4H,1-2H3;1H2,2H3,(H,5,6)
InChIKeyAIPQARPHNTXTJD-UHFFFAOYSA-N
XLogP1.38
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-isocyanatoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 174742154
CID 131883821
CID 131883821
tris(2-methylprop-2-enoic acid);yttrium
CID 121233543
acetic acid;2-methylprop-2-enoic acid
CID 21426946
ethane;bis(2-methylprop-2-enoic acid)
CID 87619293
2-Propenoic acid,2-methyl-, aluminum salt (3:1)
CID 87069865
ethene;bis(2-methylprop-2-enoic acid)
CID 158500428
tris(2-methylprop-2-enoic acid);zirconium
CID 175448767
λ2-plumbane;2-methylprop-2-enoic acid
CID 173012443
2-methylprop-2-enoic acid;tris(propan-2-olate);titanium(3+)
CID 175340014
CID 174929584
CID 174929584
2,2-dimethylpropane;ethane-1,2-diol;bis(2-methylprop-2-enoic acid)
CID 174523782

Frequently Asked Questions

What is the IUPAC name of 2-isocyanatopropane;2-methylprop-2-enoic acid?
The IUPAC name of 2-isocyanatopropane;2-methylprop-2-enoic acid (CID 157126951) is 2-isocyanatopropane;2-methylprop-2-enoic acid.
What is the SMILES notation for 2-isocyanatopropane;2-methylprop-2-enoic acid?
The canonical SMILES for 2-isocyanatopropane;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CC(C)N=C=O.
What is the InChIKey of 2-isocyanatopropane;2-methylprop-2-enoic acid?
The InChIKey is AIPQARPHNTXTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO.C4H6O2/c1-4(2)5-3-6;1-3(2)4(5)6/h4H,1-2H3;1H2,2H3,(H,5,6).
What are the key properties of 2-isocyanatopropane;2-methylprop-2-enoic acid?
2-isocyanatopropane;2-methylprop-2-enoic acid has a molecular weight of 171.20 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatopropane;2-methylprop-2-enoic acid is sourced from PubChem (CID 157126951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).