5-isocyanatonon-1-ene

C10H17NO — CID 22378186

IUPAC5-isocyanatonon-1-ene
SMILESC=CCCC(CCCC)N=C=O
InChIInChI=1S/C10H17NO/c1-3-5-7-10(11-9-12)8-6-4-2/h3,10H,1,4-8H2,2H3
InChIKeyHRCRVEZEGUBKSK-UHFFFAOYSA-N
MW167.25 g/mol
LogP2.85
Rot. Bonds7

About 5-isocyanatonon-1-ene

5-isocyanatonon-1-ene (PubChem CID 22378186) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 5-isocyanatonon-1-ene.

Molecular Properties

Compound Name5-isocyanatonon-1-ene
PubChem CID22378186
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name5-isocyanatonon-1-ene
SMILESC=CCCC(CCCC)N=C=O
InChIInChI=1S/C10H17NO/c1-3-5-7-10(11-9-12)8-6-4-2/h3,10H,1,4-8H2,2H3
InChIKeyHRCRVEZEGUBKSK-UHFFFAOYSA-N
XLogP2.85
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-isocyanatonon-1-ene?
The IUPAC name of 5-isocyanatonon-1-ene (CID 22378186) is 5-isocyanatonon-1-ene.
What is the SMILES notation for 5-isocyanatonon-1-ene?
The canonical SMILES for 5-isocyanatonon-1-ene is C=CCCC(CCCC)N=C=O.
What is the InChIKey of 5-isocyanatonon-1-ene?
The InChIKey is HRCRVEZEGUBKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-3-5-7-10(11-9-12)8-6-4-2/h3,10H,1,4-8H2,2H3.
What are the key properties of 5-isocyanatonon-1-ene?
5-isocyanatonon-1-ene has a molecular weight of 167.25 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanatonon-1-ene is sourced from PubChem (CID 22378186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).