6-(2-azidoethoxyamino)-2-isocyanatohexanoic acid

C9H15N5O4 — CID 139434887

IUPAC6-(2-azidoethoxyamino)-2-isocyanatohexanoic acid
SMILES[N-]=[N+]=NCCONCCCCC(N=C=O)C(=O)O
InChIInChI=1S/C9H15N5O4/c10-14-12-5-6-18-13-4-2-1-3-8(9(16)17)11-7-15/h8,13H,1-6H2,(H,16,17)
InChIKeySQGOLOFXOYRLAO-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.78
Rot. Bonds11

About 6-(2-azidoethoxyamino)-2-isocyanatohexanoic acid

6-(2-azidoethoxyamino)-2-isocyanatohexanoic acid (PubChem CID 139434887) has the molecular formula C9H15N5O4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 6-(2-azidoethoxyamino)-2-isocyanatohexanoic acid.

Molecular Properties

Compound Name6-(2-azidoethoxyamino)-2-isocyanatohexanoic acid
PubChem CID139434887
Molecular FormulaC9H15N5O4
Molecular Weight257.25 g/mol
Exact Mass257.11
IUPAC Name6-(2-azidoethoxyamino)-2-isocyanatohexanoic acid
SMILES[N-]=[N+]=NCCONCCCCC(N=C=O)C(=O)O
InChIInChI=1S/C9H15N5O4/c10-14-12-5-6-18-13-4-2-1-3-8(9(16)17)11-7-15/h8,13H,1-6H2,(H,16,17)
InChIKeySQGOLOFXOYRLAO-UHFFFAOYSA-N
XLogP0.78
TPSA136.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (2S)-6-azido-2-isocyanatohexanoate
CID 158679122
bis(2-isocyanatoethyl) carbonate;2,6-diisocyanatohexanoic acid
CID 175056292
(2S)-2,6-diazidohexanoic acid
CID 101430733
(2S)-2-amino-6-(2-azidoethylperoxycarbonylamino)hexanoic acid
CID 141454494
3-azido-N-propoxypropan-1-amine
CID 126625241
(2S)-2-amino-6-(2-azidoethoxycarbonylamino)hexanoic acid;2,2,2-trifluoroacetic acid
CID 131740374
methyl 2-isocyanatononanoate
CID 141217801
methyl (2S)-2-isocyanatooctanoate
CID 145435405
2,6-bis(3-azidopropoxycarbonylamino)hexanoic acid
CID 90390462
(2R)-6-amino-2-(2-azidoethoxycarbonylamino)hexanoic acid
CID 156538701
6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecylamino]-2-[[(2S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecyl]amino]hexanoic acid
CID 91389023
dimethyl (2R,3S)-2,3-bis(2-azidoethyl)butanedioate
CID 59749614

Frequently Asked Questions

What is the IUPAC name of 6-(2-azidoethoxyamino)-2-isocyanatohexanoic acid?
The IUPAC name of 6-(2-azidoethoxyamino)-2-isocyanatohexanoic acid (CID 139434887) is 6-(2-azidoethoxyamino)-2-isocyanatohexanoic acid.
What is the SMILES notation for 6-(2-azidoethoxyamino)-2-isocyanatohexanoic acid?
The canonical SMILES for 6-(2-azidoethoxyamino)-2-isocyanatohexanoic acid is [N-]=[N+]=NCCONCCCCC(N=C=O)C(=O)O.
What is the InChIKey of 6-(2-azidoethoxyamino)-2-isocyanatohexanoic acid?
The InChIKey is SQGOLOFXOYRLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O4/c10-14-12-5-6-18-13-4-2-1-3-8(9(16)17)11-7-15/h8,13H,1-6H2,(H,16,17).
What are the key properties of 6-(2-azidoethoxyamino)-2-isocyanatohexanoic acid?
6-(2-azidoethoxyamino)-2-isocyanatohexanoic acid has a molecular weight of 257.25 g/mol, XLogP of 0.78, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-azidoethoxyamino)-2-isocyanatohexanoic acid is sourced from PubChem (CID 139434887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).