(E)-3-isocyanato-2-methylpent-2-enoic acid;propan-2-one

C10H15NO4 — CID 87848331

IUPAC(E)-3-isocyanato-2-methylpent-2-enoic acid;propan-2-one
SMILESCC(C)=O.CC/C(N=C=O)=C(/C)C(=O)O
InChIInChI=1S/C7H9NO3.C3H6O/c1-3-6(8-4-9)5(2)7(10)11;1-3(2)4/h3H2,1-2H3,(H,10,11);1-2H3/b6-5+;
InChIKeyDNHYBPITORHTBC-IPZCTEOASA-N
MW213.23 g/mol
LogP1.69
Rot. Bonds3

About (E)-3-isocyanato-2-methylpent-2-enoic acid;propan-2-one

(E)-3-isocyanato-2-methylpent-2-enoic acid;propan-2-one (PubChem CID 87848331) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is (E)-3-isocyanato-2-methylpent-2-enoic acid;propan-2-one.

Molecular Properties

Compound Name(E)-3-isocyanato-2-methylpent-2-enoic acid;propan-2-one
PubChem CID87848331
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name(E)-3-isocyanato-2-methylpent-2-enoic acid;propan-2-one
SMILESCC(C)=O.CC/C(N=C=O)=C(/C)C(=O)O
InChIInChI=1S/C7H9NO3.C3H6O/c1-3-6(8-4-9)5(2)7(10)11;1-3(2)4/h3H2,1-2H3,(H,10,11);1-2H3/b6-5+;
InChIKeyDNHYBPITORHTBC-IPZCTEOASA-N
XLogP1.69
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.69
H-Bond Donors ≤ 51
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-isocyanato-2-methyl-3-sulfanylprop-2-enoic acid
CID 154484397
(Z)-3-hydroxy-2-methylpent-2-enoic acid
CID 54723560
(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
(E)-3-ethyl-2-methyl-4-oxopent-2-enedioic acid
CID 87224687
nickel;propanoic acid
CID 54601332
3-(dimethylamino)-2-methylpent-2-enoic acid
CID 57208112
(E)-2-methyl-3-(methylamino)pent-2-enoic acid
CID 87166202
2-oxobutanoic acid;hydrate
CID 87187128
carbonic acid;isocyanatoethane
CID 159798113
carbonic acid;isocyanatoethane
CID 135150871
propane;propan-2-one
CID 90822370
nickel;tris(propan-2-one)
CID 175333114

Frequently Asked Questions

What is the IUPAC name of (E)-3-isocyanato-2-methylpent-2-enoic acid;propan-2-one?
The IUPAC name of (E)-3-isocyanato-2-methylpent-2-enoic acid;propan-2-one (CID 87848331) is (E)-3-isocyanato-2-methylpent-2-enoic acid;propan-2-one.
What is the SMILES notation for (E)-3-isocyanato-2-methylpent-2-enoic acid;propan-2-one?
The canonical SMILES for (E)-3-isocyanato-2-methylpent-2-enoic acid;propan-2-one is CC(C)=O.CC/C(N=C=O)=C(/C)C(=O)O.
What is the InChIKey of (E)-3-isocyanato-2-methylpent-2-enoic acid;propan-2-one?
The InChIKey is DNHYBPITORHTBC-IPZCTEOASA-N. The full InChI is InChI=1S/C7H9NO3.C3H6O/c1-3-6(8-4-9)5(2)7(10)11;1-3(2)4/h3H2,1-2H3,(H,10,11);1-2H3/b6-5+;.
What are the key properties of (E)-3-isocyanato-2-methylpent-2-enoic acid;propan-2-one?
(E)-3-isocyanato-2-methylpent-2-enoic acid;propan-2-one has a molecular weight of 213.23 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-isocyanato-2-methylpent-2-enoic acid;propan-2-one is sourced from PubChem (CID 87848331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).