N-(6-isocyanatohexyliminomethylidene)hydroxylamine

C8H13N3O2 — CID 23284146

IUPACN-(6-isocyanatohexyliminomethylidene)hydroxylamine
SMILESO=C=NCCCCCCN=C=NO
InChIInChI=1S/C8H13N3O2/c12-8-10-6-4-2-1-3-5-9-7-11-13/h13H,1-6H2
InChIKeyYFVYOZDFZIGEKM-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.45
Rot. Bonds7

About N-(6-isocyanatohexyliminomethylidene)hydroxylamine

N-(6-isocyanatohexyliminomethylidene)hydroxylamine (PubChem CID 23284146) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is N-(6-isocyanatohexyliminomethylidene)hydroxylamine.

Molecular Properties

Compound NameN-(6-isocyanatohexyliminomethylidene)hydroxylamine
PubChem CID23284146
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC NameN-(6-isocyanatohexyliminomethylidene)hydroxylamine
SMILESO=C=NCCCCCCN=C=NO
InChIInChI=1S/C8H13N3O2/c12-8-10-6-4-2-1-3-5-9-7-11-13/h13H,1-6H2
InChIKeyYFVYOZDFZIGEKM-UHFFFAOYSA-N
XLogP1.45
TPSA74.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
14-isocyanatotetradecan-1-ol
CID 87683620
9-isocyanatononan-1-ol
CID 87686288
13-isocyanatotridecan-1-ol
CID 87683685
1,6-diisocyanatohexane;propanedioic acid
CID 161161665
1,11-diisocyanatoundecan-6-one
CID 102249714
1-chloro-9-isocyanatononane
CID 154333872
1-bromo-12-isocyanatododecane
CID 88839405
1-fluoro-6-isocyanatohexane
CID 83854345
1-chloro-7-isocyanatoheptane
CID 19019022

Frequently Asked Questions

What is the IUPAC name of N-(6-isocyanatohexyliminomethylidene)hydroxylamine?
The IUPAC name of N-(6-isocyanatohexyliminomethylidene)hydroxylamine (CID 23284146) is N-(6-isocyanatohexyliminomethylidene)hydroxylamine.
What is the SMILES notation for N-(6-isocyanatohexyliminomethylidene)hydroxylamine?
The canonical SMILES for N-(6-isocyanatohexyliminomethylidene)hydroxylamine is O=C=NCCCCCCN=C=NO.
What is the InChIKey of N-(6-isocyanatohexyliminomethylidene)hydroxylamine?
The InChIKey is YFVYOZDFZIGEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c12-8-10-6-4-2-1-3-5-9-7-11-13/h13H,1-6H2.
What are the key properties of N-(6-isocyanatohexyliminomethylidene)hydroxylamine?
N-(6-isocyanatohexyliminomethylidene)hydroxylamine has a molecular weight of 183.21 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-isocyanatohexyliminomethylidene)hydroxylamine is sourced from PubChem (CID 23284146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).