N-(6-isocyanatohexylcarbamoyl)prop-2-enamide

C11H17N3O3 — CID 86110215

IUPACN-(6-isocyanatohexylcarbamoyl)prop-2-enamide
SMILESC=CC(=O)NC(=O)NCCCCCCN=C=O
InChIInChI=1S/C11H17N3O3/c1-2-10(16)14-11(17)13-8-6-4-3-5-7-12-9-15/h2H,1,3-8H2,(H2,13,14,16,17)
InChIKeyQMLPNDATXPFLKW-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.89
Rot. Bonds8

About N-(6-isocyanatohexylcarbamoyl)prop-2-enamide

N-(6-isocyanatohexylcarbamoyl)prop-2-enamide (PubChem CID 86110215) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is N-(6-isocyanatohexylcarbamoyl)prop-2-enamide.

Molecular Properties

Compound NameN-(6-isocyanatohexylcarbamoyl)prop-2-enamide
PubChem CID86110215
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC NameN-(6-isocyanatohexylcarbamoyl)prop-2-enamide
SMILESC=CC(=O)NC(=O)NCCCCCCN=C=O
InChIInChI=1S/C11H17N3O3/c1-2-10(16)14-11(17)13-8-6-4-3-5-7-12-9-15/h2H,1,3-8H2,(H2,13,14,16,17)
InChIKeyQMLPNDATXPFLKW-UHFFFAOYSA-N
XLogP0.89
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.89
H-Bond Donors ≤ 52
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 N-(6-isocyanatohexylcarbamoyl)prop-2-enamide?
The IUPAC name of N-(6-isocyanatohexylcarbamoyl)prop-2-enamide (CID 86110215) is N-(6-isocyanatohexylcarbamoyl)prop-2-enamide.
What is the SMILES notation for N-(6-isocyanatohexylcarbamoyl)prop-2-enamide?
The canonical SMILES for N-(6-isocyanatohexylcarbamoyl)prop-2-enamide is C=CC(=O)NC(=O)NCCCCCCN=C=O.
What is the InChIKey of N-(6-isocyanatohexylcarbamoyl)prop-2-enamide?
The InChIKey is QMLPNDATXPFLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-2-10(16)14-11(17)13-8-6-4-3-5-7-12-9-15/h2H,1,3-8H2,(H2,13,14,16,17).
What are the key properties of N-(6-isocyanatohexylcarbamoyl)prop-2-enamide?
N-(6-isocyanatohexylcarbamoyl)prop-2-enamide has a molecular weight of 239.27 g/mol, XLogP of 0.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-isocyanatohexylcarbamoyl)prop-2-enamide is sourced from PubChem (CID 86110215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).