(Z)-4-isocyanato-2-(1-isocyanatoethyl)pent-2-enoic acid

C9H10N2O4 — CID 87581866

IUPAC(Z)-4-isocyanato-2-(1-isocyanatoethyl)pent-2-enoic acid
SMILESCC(/C=C(\C(=O)O)C(C)N=C=O)N=C=O
InChIInChI=1S/C9H10N2O4/c1-6(10-4-12)3-8(9(14)15)7(2)11-5-13/h3,6-7H,1-2H3,(H,14,15)/b8-3-
InChIKeyMNYZYHUEXCVYNQ-BAQGIRSFSA-N
MW210.19 g/mol
LogP0.45
Rot. Bonds5

About (Z)-4-isocyanato-2-(1-isocyanatoethyl)pent-2-enoic acid

(Z)-4-isocyanato-2-(1-isocyanatoethyl)pent-2-enoic acid (PubChem CID 87581866) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is (Z)-4-isocyanato-2-(1-isocyanatoethyl)pent-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-isocyanato-2-(1-isocyanatoethyl)pent-2-enoic acid
PubChem CID87581866
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name(Z)-4-isocyanato-2-(1-isocyanatoethyl)pent-2-enoic acid
SMILESCC(/C=C(\C(=O)O)C(C)N=C=O)N=C=O
InChIInChI=1S/C9H10N2O4/c1-6(10-4-12)3-8(9(14)15)7(2)11-5-13/h3,6-7H,1-2H3,(H,14,15)/b8-3-
InChIKeyMNYZYHUEXCVYNQ-BAQGIRSFSA-N
XLogP0.45
TPSA96.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 50.45
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-isocyanato-2-(1-isocyanatoethyl)pent-2-enoic acid?
The IUPAC name of (Z)-4-isocyanato-2-(1-isocyanatoethyl)pent-2-enoic acid (CID 87581866) is (Z)-4-isocyanato-2-(1-isocyanatoethyl)pent-2-enoic acid.
What is the SMILES notation for (Z)-4-isocyanato-2-(1-isocyanatoethyl)pent-2-enoic acid?
The canonical SMILES for (Z)-4-isocyanato-2-(1-isocyanatoethyl)pent-2-enoic acid is CC(/C=C(\C(=O)O)C(C)N=C=O)N=C=O.
What is the InChIKey of (Z)-4-isocyanato-2-(1-isocyanatoethyl)pent-2-enoic acid?
The InChIKey is MNYZYHUEXCVYNQ-BAQGIRSFSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-6(10-4-12)3-8(9(14)15)7(2)11-5-13/h3,6-7H,1-2H3,(H,14,15)/b8-3-.
What are the key properties of (Z)-4-isocyanato-2-(1-isocyanatoethyl)pent-2-enoic acid?
(Z)-4-isocyanato-2-(1-isocyanatoethyl)pent-2-enoic acid has a molecular weight of 210.19 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-isocyanato-2-(1-isocyanatoethyl)pent-2-enoic acid is sourced from PubChem (CID 87581866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).