5-isocyanatononane

C10H19NO — CID 153403979

IUPAC5-isocyanatononane
SMILESCCCCC(CCCC)N=C=O
InChIInChI=1S/C10H19NO/c1-3-5-7-10(11-9-12)8-6-4-2/h10H,3-8H2,1-2H3
InChIKeyVPVNSKZURJNVIX-UHFFFAOYSA-N
MW169.27 g/mol
LogP3.07
Rot. Bonds7

About 5-isocyanatononane

5-isocyanatononane (PubChem CID 153403979) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is 5-isocyanatononane.

Molecular Properties

Compound Name5-isocyanatononane
PubChem CID153403979
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name5-isocyanatononane
SMILESCCCCC(CCCC)N=C=O
InChIInChI=1S/C10H19NO/c1-3-5-7-10(11-9-12)8-6-4-2/h10H,3-8H2,1-2H3
InChIKeyVPVNSKZURJNVIX-UHFFFAOYSA-N
XLogP3.07
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 53.07
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'}

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Related Compounds

(7S)-1,7-diisocyanatoundecane
CID 89383286
4-isocyanatoheptane
CID 22102269
3,7-diisocyanatononane
CID 146172232
1,1,1,7-tetraisocyanatododecane
CID 150641098
4-isocyanatononadecyl cyanate
CID 162472649
1-ethoxy-1-isocyanatopentane
CID 155127899
4-isocyanato-6-prop-2-enyldec-1-ene
CID 175360314
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-isocyanatohenicosane
CID 100924586
3,4-diisocyanato-2-methyloctane
CID 141160097
ethyl 2-isocyanatohexanoate
CID 86762632
1,1-diisocyanatohexane;hydrogen peroxide
CID 174421669
(2S)-2-isocyanatooctane
CID 7018274

Frequently Asked Questions

What is the IUPAC name of 5-isocyanatononane?
The IUPAC name of 5-isocyanatononane (CID 153403979) is 5-isocyanatononane.
What is the SMILES notation for 5-isocyanatononane?
The canonical SMILES for 5-isocyanatononane is CCCCC(CCCC)N=C=O.
What is the InChIKey of 5-isocyanatononane?
The InChIKey is VPVNSKZURJNVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO/c1-3-5-7-10(11-9-12)8-6-4-2/h10H,3-8H2,1-2H3.
What are the key properties of 5-isocyanatononane?
5-isocyanatononane has a molecular weight of 169.27 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanatononane is sourced from PubChem (CID 153403979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).