(2S)-2-isocyanatooctane

C9H17NO — CID 7018274

IUPAC(2S)-2-isocyanatooctane
SMILESCCCCCC[C@H](C)N=C=O
InChIInChI=1S/C9H17NO/c1-3-4-5-6-7-9(2)10-8-11/h9H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyFTWPDIQXUDUDPL-VIFPVBQESA-N
MW155.24 g/mol
LogP2.68
Rot. Bonds6

About (2S)-2-isocyanatooctane

(2S)-2-isocyanatooctane (PubChem CID 7018274) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is (2S)-2-isocyanatooctane.

Molecular Properties

Compound Name(2S)-2-isocyanatooctane
PubChem CID7018274
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name(2S)-2-isocyanatooctane
SMILESCCCCCC[C@H](C)N=C=O
InChIInChI=1S/C9H17NO/c1-3-4-5-6-7-9(2)10-8-11/h9H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyFTWPDIQXUDUDPL-VIFPVBQESA-N
XLogP2.68
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

11-isocyanatododecanoic acid
CID 21452299
1-chloro-4-isocyanatopentane
CID 158579736
10-isocyanatoundecanoic acid;hydrochloride
CID 88827021
1,1-diisocyanatohexane;hydrogen peroxide
CID 174421669
di(octan-2-yl)diazene
CID 139695075
2,9-diisocyanato-2-methyldecane
CID 89251458
1,3-diisocyanatobutane
CID 22019922
9-bromo-10-isocyanatononadecane
CID 139935106
1-heptoxy-1-isocyanatoheptane
CID 175358668
1-isocyanato-1-propoxyheptane
CID 155127881
butyl-(4-isocyanatopentoxy)-dimethoxysilane
CID 175356761
5-isocyanatononane
CID 153403979

Frequently Asked Questions

What is the IUPAC name of (2S)-2-isocyanatooctane?
The IUPAC name of (2S)-2-isocyanatooctane (CID 7018274) is (2S)-2-isocyanatooctane.
What is the SMILES notation for (2S)-2-isocyanatooctane?
The canonical SMILES for (2S)-2-isocyanatooctane is CCCCCC[C@H](C)N=C=O.
What is the InChIKey of (2S)-2-isocyanatooctane?
The InChIKey is FTWPDIQXUDUDPL-VIFPVBQESA-N. The full InChI is InChI=1S/C9H17NO/c1-3-4-5-6-7-9(2)10-8-11/h9H,3-7H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-2-isocyanatooctane?
(2S)-2-isocyanatooctane has a molecular weight of 155.24 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-isocyanatooctane is sourced from PubChem (CID 7018274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).