iodomethyl 2,6-diisocyanatohexanoate

C9H11IN2O4 — CID 167158170

IUPACiodomethyl 2,6-diisocyanatohexanoate
SMILESO=C=NCCCCC(N=C=O)C(=O)OCI
InChIInChI=1S/C9H11IN2O4/c10-5-16-9(15)8(12-7-14)3-1-2-4-11-6-13/h8H,1-5H2
InChIKeyFLDPKDXTVXBEED-UHFFFAOYSA-N
MW338.10 g/mol
LogP1.13
Rot. Bonds8

About iodomethyl 2,6-diisocyanatohexanoate

iodomethyl 2,6-diisocyanatohexanoate (PubChem CID 167158170) has the molecular formula C9H11IN2O4 and a molecular weight of 338.10 g/mol. Its IUPAC name is iodomethyl 2,6-diisocyanatohexanoate.

Molecular Properties

Compound Nameiodomethyl 2,6-diisocyanatohexanoate
PubChem CID167158170
Molecular FormulaC9H11IN2O4
Molecular Weight338.10 g/mol
Exact Mass337.98
IUPAC Nameiodomethyl 2,6-diisocyanatohexanoate
SMILESO=C=NCCCCC(N=C=O)C(=O)OCI
InChIInChI=1S/C9H11IN2O4/c10-5-16-9(15)8(12-7-14)3-1-2-4-11-6-13/h8H,1-5H2
InChIKeyFLDPKDXTVXBEED-UHFFFAOYSA-N
XLogP1.13
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.10
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,6-diisocyanatohexanoate
CID 10013919
ethyl (2S)-2,6-diisocyanatohexanoate
CID 71440643
bis(2-isocyanatoethyl) carbonate;2,6-diisocyanatohexanoic acid
CID 175056292
2-(prop-2-enylcarbamoylamino)ethyl 2,6-diisocyanatohexanoate
CID 20603651
phenyl 2,6-diisocyanatohexanoate;2-phenylethylbenzene
CID 175844389
ethyl (2S)-6-azido-2-isocyanatohexanoate
CID 158679122
ethyl 2-isocyanatohexanoate
CID 86762632
2-[(3-amino-3-hydroxy-2-methylpropyl)sulfanylmethoxycarbonylamino]ethyl 2,6-diisocyanatohexanoate
CID 89217146
1,1,5-triisocyanatopentane
CID 134346461
2-[3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropanoylamino]ethyl 2,6-diisocyanatohexanoate
CID 58986416
5,9-diisocyanatononanoic acid
CID 88800623
methyl (2S)-2-isocyanatooctanoate
CID 145435405

Frequently Asked Questions

What is the IUPAC name of iodomethyl 2,6-diisocyanatohexanoate?
The IUPAC name of iodomethyl 2,6-diisocyanatohexanoate (CID 167158170) is iodomethyl 2,6-diisocyanatohexanoate.
What is the SMILES notation for iodomethyl 2,6-diisocyanatohexanoate?
The canonical SMILES for iodomethyl 2,6-diisocyanatohexanoate is O=C=NCCCCC(N=C=O)C(=O)OCI.
What is the InChIKey of iodomethyl 2,6-diisocyanatohexanoate?
The InChIKey is FLDPKDXTVXBEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2O4/c10-5-16-9(15)8(12-7-14)3-1-2-4-11-6-13/h8H,1-5H2.
What are the key properties of iodomethyl 2,6-diisocyanatohexanoate?
iodomethyl 2,6-diisocyanatohexanoate has a molecular weight of 338.10 g/mol, XLogP of 1.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethyl 2,6-diisocyanatohexanoate is sourced from PubChem (CID 167158170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).