ethyl (2S)-6-azido-2-isocyanatohexanoate

C9H14N4O3 — CID 158679122

IUPACethyl (2S)-6-azido-2-isocyanatohexanoate
SMILESCCOC(=O)[C@H](CCCCN=[N+]=[N-])N=C=O
InChIInChI=1S/C9H14N4O3/c1-2-16-9(15)8(11-7-14)5-3-4-6-12-13-10/h8H,2-6H2,1H3/t8-/m0/s1
InChIKeyCHYKCNROTPPZFZ-QMMMGPOBSA-N
MW226.24 g/mol
LogP1.73
Rot. Bonds8

About ethyl (2S)-6-azido-2-isocyanatohexanoate

ethyl (2S)-6-azido-2-isocyanatohexanoate (PubChem CID 158679122) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is ethyl (2S)-6-azido-2-isocyanatohexanoate.

Molecular Properties

Compound Nameethyl (2S)-6-azido-2-isocyanatohexanoate
PubChem CID158679122
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Nameethyl (2S)-6-azido-2-isocyanatohexanoate
SMILESCCOC(=O)[C@H](CCCCN=[N+]=[N-])N=C=O
InChIInChI=1S/C9H14N4O3/c1-2-16-9(15)8(11-7-14)5-3-4-6-12-13-10/h8H,2-6H2,1H3/t8-/m0/s1
InChIKeyCHYKCNROTPPZFZ-QMMMGPOBSA-N
XLogP1.73
TPSA104.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,6-diisocyanatohexanoate
CID 10013919
ethyl (2S)-2,6-diisocyanatohexanoate
CID 71440643
ethyl 2-isocyanatohexanoate
CID 86762632
methyl (2S)-2-isocyanatooctanoate
CID 145435405
methyl 2-isocyanatononanoate
CID 141217801
methyl 2-isocyanatohexanoate
CID 22163534
iodomethyl 2,6-diisocyanatohexanoate
CID 167158170
tert-butyl 2-isocyanatoheptanoate
CID 72558568
prop-2-enyl 2-isocyanatohexanoate
CID 22163533
(2S)-2,6-diazidohexanoic acid
CID 101430733
6-(2-azidoethoxyamino)-2-isocyanatohexanoic acid
CID 139434887
1-ethoxy-3-isocyanatooctan-2-one
CID 156517045

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-6-azido-2-isocyanatohexanoate?
The IUPAC name of ethyl (2S)-6-azido-2-isocyanatohexanoate (CID 158679122) is ethyl (2S)-6-azido-2-isocyanatohexanoate.
What is the SMILES notation for ethyl (2S)-6-azido-2-isocyanatohexanoate?
The canonical SMILES for ethyl (2S)-6-azido-2-isocyanatohexanoate is CCOC(=O)[C@H](CCCCN=[N+]=[N-])N=C=O.
What is the InChIKey of ethyl (2S)-6-azido-2-isocyanatohexanoate?
The InChIKey is CHYKCNROTPPZFZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-2-16-9(15)8(11-7-14)5-3-4-6-12-13-10/h8H,2-6H2,1H3/t8-/m0/s1.
What are the key properties of ethyl (2S)-6-azido-2-isocyanatohexanoate?
ethyl (2S)-6-azido-2-isocyanatohexanoate has a molecular weight of 226.24 g/mol, XLogP of 1.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-6-azido-2-isocyanatohexanoate is sourced from PubChem (CID 158679122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).