1-isocyanato-5-isocyanopentane

C7H10N2O — CID 22924697

IUPAC1-isocyanato-5-isocyanopentane
SMILES[C-]#[N+]CCCCCN=C=O
InChIInChI=1S/C7H10N2O/c1-8-5-3-2-4-6-9-7-10/h2-6H2
InChIKeyYAMCPMUQAXQGSE-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.41
Rot. Bonds5

About 1-isocyanato-5-isocyanopentane

1-isocyanato-5-isocyanopentane (PubChem CID 22924697) has the molecular formula C7H10N2O and a molecular weight of 138.17 g/mol. Its IUPAC name is 1-isocyanato-5-isocyanopentane.

Molecular Properties

Compound Name1-isocyanato-5-isocyanopentane
PubChem CID22924697
Molecular FormulaC7H10N2O
Molecular Weight138.17 g/mol
Exact Mass138.08
IUPAC Name1-isocyanato-5-isocyanopentane
SMILES[C-]#[N+]CCCCCN=C=O
InChIInChI=1S/C7H10N2O/c1-8-5-3-2-4-6-9-7-10/h2-6H2
InChIKeyYAMCPMUQAXQGSE-UHFFFAOYSA-N
XLogP1.41
TPSA33.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 1-isocyanato-5-isocyanopentane?
The IUPAC name of 1-isocyanato-5-isocyanopentane (CID 22924697) is 1-isocyanato-5-isocyanopentane.
What is the SMILES notation for 1-isocyanato-5-isocyanopentane?
The canonical SMILES for 1-isocyanato-5-isocyanopentane is [C-]#[N+]CCCCCN=C=O.
What is the InChIKey of 1-isocyanato-5-isocyanopentane?
The InChIKey is YAMCPMUQAXQGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O/c1-8-5-3-2-4-6-9-7-10/h2-6H2.
What are the key properties of 1-isocyanato-5-isocyanopentane?
1-isocyanato-5-isocyanopentane has a molecular weight of 138.17 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-5-isocyanopentane is sourced from PubChem (CID 22924697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).