N-(6-isocyanatohexyl)acetamide

C9H16N2O2 — CID 59428572

IUPACN-(6-isocyanatohexyl)acetamide
SMILESCC(=O)NCCCCCCN=C=O
InChIInChI=1S/C9H16N2O2/c1-9(13)11-7-5-3-2-4-6-10-8-12/h2-7H2,1H3,(H,11,13)
InChIKeyQGCTUFIEBGJUPN-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.02
Rot. Bonds7

About N-(6-isocyanatohexyl)acetamide

N-(6-isocyanatohexyl)acetamide (PubChem CID 59428572) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is N-(6-isocyanatohexyl)acetamide.

Molecular Properties

Compound NameN-(6-isocyanatohexyl)acetamide
PubChem CID59428572
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC NameN-(6-isocyanatohexyl)acetamide
SMILESCC(=O)NCCCCCCN=C=O
InChIInChI=1S/C9H16N2O2/c1-9(13)11-7-5-3-2-4-6-10-8-12/h2-7H2,1H3,(H,11,13)
InChIKeyQGCTUFIEBGJUPN-UHFFFAOYSA-N
XLogP1.02
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-isocyanatohexyl)acetamide?
The IUPAC name of N-(6-isocyanatohexyl)acetamide (CID 59428572) is N-(6-isocyanatohexyl)acetamide.
What is the SMILES notation for N-(6-isocyanatohexyl)acetamide?
The canonical SMILES for N-(6-isocyanatohexyl)acetamide is CC(=O)NCCCCCCN=C=O.
What is the InChIKey of N-(6-isocyanatohexyl)acetamide?
The InChIKey is QGCTUFIEBGJUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-9(13)11-7-5-3-2-4-6-10-8-12/h2-7H2,1H3,(H,11,13).
What are the key properties of N-(6-isocyanatohexyl)acetamide?
N-(6-isocyanatohexyl)acetamide has a molecular weight of 184.24 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-isocyanatohexyl)acetamide is sourced from PubChem (CID 59428572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).