1-isocyanooctane;8-isocyanooctanenitrile

C18H31N3 — CID 161128912

IUPAC1-isocyanooctane;8-isocyanooctanenitrile
SMILES[C-]#[N+]CCCCCCCC.[C-]#[N+]CCCCCCCC#N
InChIInChI=1S/C9H14N2.C9H17N/c1-11-9-7-5-3-2-4-6-8-10;1-3-4-5-6-7-8-9-10-2/h2-7,9H2;3-9H2,1H3
InChIKeyULXPZBYDZDERNT-UHFFFAOYSA-N
MW289.47 g/mol
LogP6.04
Rot. Bonds12

About 1-isocyanooctane;8-isocyanooctanenitrile

1-isocyanooctane;8-isocyanooctanenitrile (PubChem CID 161128912) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is 1-isocyanooctane;8-isocyanooctanenitrile.

Molecular Properties

Compound Name1-isocyanooctane;8-isocyanooctanenitrile
PubChem CID161128912
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name1-isocyanooctane;8-isocyanooctanenitrile
SMILES[C-]#[N+]CCCCCCCC.[C-]#[N+]CCCCCCCC#N
InChIInChI=1S/C9H14N2.C9H17N/c1-11-9-7-5-3-2-4-6-8-10;1-3-4-5-6-7-8-9-10-2/h2-7,9H2;3-9H2,1H3
InChIKeyULXPZBYDZDERNT-UHFFFAOYSA-N
XLogP6.04
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.47
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

octadecanenitrile
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undecanenitrile
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henicos-10-ynenitrile;hydrochloride
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1-isocyano-4-methylbenzene;9-isocyanononanenitrile;5-isocyanopentanenitrile
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6-hexyltridecanenitrile
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1-isocyanooctadec-9-ene
CID 86193330
octadec-6-enenitrile
CID 54098739
16-(dihexadecylamino)hexadecanenitrile
CID 139661963
21-methylhentriacontanenitrile
CID 527382
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sodium;chloro(trimethyl)silane;octanenitrile;iodide
CID 173247567

Frequently Asked Questions

What is the IUPAC name of 1-isocyanooctane;8-isocyanooctanenitrile?
The IUPAC name of 1-isocyanooctane;8-isocyanooctanenitrile (CID 161128912) is 1-isocyanooctane;8-isocyanooctanenitrile.
What is the SMILES notation for 1-isocyanooctane;8-isocyanooctanenitrile?
The canonical SMILES for 1-isocyanooctane;8-isocyanooctanenitrile is [C-]#[N+]CCCCCCCC.[C-]#[N+]CCCCCCCC#N.
What is the InChIKey of 1-isocyanooctane;8-isocyanooctanenitrile?
The InChIKey is ULXPZBYDZDERNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2.C9H17N/c1-11-9-7-5-3-2-4-6-8-10;1-3-4-5-6-7-8-9-10-2/h2-7,9H2;3-9H2,1H3.
What are the key properties of 1-isocyanooctane;8-isocyanooctanenitrile?
1-isocyanooctane;8-isocyanooctanenitrile has a molecular weight of 289.47 g/mol, XLogP of 6.04, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanooctane;8-isocyanooctanenitrile is sourced from PubChem (CID 161128912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).