5-isocyanato-2-methylidenepentanoyl isocyanate

C8H8N2O3 — CID 57247872

IUPAC5-isocyanato-2-methylidenepentanoyl isocyanate
SMILESC=C(CCCN=C=O)C(=O)N=C=O
InChIInChI=1S/C8H8N2O3/c1-7(8(13)10-6-12)3-2-4-9-5-11/h1-4H2
InChIKeyOVPFBJPFRNYZPW-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.52
Rot. Bonds5

About 5-isocyanato-2-methylidenepentanoyl isocyanate

5-isocyanato-2-methylidenepentanoyl isocyanate (PubChem CID 57247872) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is 5-isocyanato-2-methylidenepentanoyl isocyanate.

Molecular Properties

Compound Name5-isocyanato-2-methylidenepentanoyl isocyanate
PubChem CID57247872
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name5-isocyanato-2-methylidenepentanoyl isocyanate
SMILESC=C(CCCN=C=O)C(=O)N=C=O
InChIInChI=1S/C8H8N2O3/c1-7(8(13)10-6-12)3-2-4-9-5-11/h1-4H2
InChIKeyOVPFBJPFRNYZPW-UHFFFAOYSA-N
XLogP0.52
TPSA75.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-isocyanato-2-methylidenepentanoyl isocyanate?
The IUPAC name of 5-isocyanato-2-methylidenepentanoyl isocyanate (CID 57247872) is 5-isocyanato-2-methylidenepentanoyl isocyanate.
What is the SMILES notation for 5-isocyanato-2-methylidenepentanoyl isocyanate?
The canonical SMILES for 5-isocyanato-2-methylidenepentanoyl isocyanate is C=C(CCCN=C=O)C(=O)N=C=O.
What is the InChIKey of 5-isocyanato-2-methylidenepentanoyl isocyanate?
The InChIKey is OVPFBJPFRNYZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3/c1-7(8(13)10-6-12)3-2-4-9-5-11/h1-4H2.
What are the key properties of 5-isocyanato-2-methylidenepentanoyl isocyanate?
5-isocyanato-2-methylidenepentanoyl isocyanate has a molecular weight of 180.16 g/mol, XLogP of 0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanato-2-methylidenepentanoyl isocyanate is sourced from PubChem (CID 57247872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).