methyl (2S)-2,6-diisocyanatohexanoate

C9H12N2O4 — CID 58152970

IUPACmethyl (2S)-2,6-diisocyanatohexanoate
SMILESCOC(=O)[C@H](CCCCN=C=O)N=C=O
InChIInChI=1S/C9H12N2O4/c1-15-9(14)8(11-7-13)4-2-3-5-10-6-12/h8H,2-5H2,1H3/t8-/m0/s1
InChIKeyAYLRODJJLADBOB-QMMMGPOBSA-N
MW212.20 g/mol
LogP0.37
Rot. Bonds7

About methyl (2S)-2,6-diisocyanatohexanoate

methyl (2S)-2,6-diisocyanatohexanoate (PubChem CID 58152970) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is methyl (2S)-2,6-diisocyanatohexanoate.

Molecular Properties

Compound Namemethyl (2S)-2,6-diisocyanatohexanoate
PubChem CID58152970
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Namemethyl (2S)-2,6-diisocyanatohexanoate
SMILESCOC(=O)[C@H](CCCCN=C=O)N=C=O
InChIInChI=1S/C9H12N2O4/c1-15-9(14)8(11-7-13)4-2-3-5-10-6-12/h8H,2-5H2,1H3/t8-/m0/s1
InChIKeyAYLRODJJLADBOB-QMMMGPOBSA-N
XLogP0.37
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2,6-diisocyanatohexanoate?
The IUPAC name of methyl (2S)-2,6-diisocyanatohexanoate (CID 58152970) is methyl (2S)-2,6-diisocyanatohexanoate.
What is the SMILES notation for methyl (2S)-2,6-diisocyanatohexanoate?
The canonical SMILES for methyl (2S)-2,6-diisocyanatohexanoate is COC(=O)[C@H](CCCCN=C=O)N=C=O.
What is the InChIKey of methyl (2S)-2,6-diisocyanatohexanoate?
The InChIKey is AYLRODJJLADBOB-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-15-9(14)8(11-7-13)4-2-3-5-10-6-12/h8H,2-5H2,1H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2,6-diisocyanatohexanoate?
methyl (2S)-2,6-diisocyanatohexanoate has a molecular weight of 212.20 g/mol, XLogP of 0.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2,6-diisocyanatohexanoate is sourced from PubChem (CID 58152970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).