2-nitrosooctane

C8H17NO — CID 54233607

IUPAC2-nitrosooctane
SMILESCCCCCCC(C)N=O
InChIInChI=1S/C8H17NO/c1-3-4-5-6-7-8(2)9-10/h8H,3-7H2,1-2H3
InChIKeyQKZMQMRBMHCILP-UHFFFAOYSA-N
MW143.23 g/mol
LogP3.11
Rot. Bonds6

About 2-nitrosooctane

2-nitrosooctane (PubChem CID 54233607) has the molecular formula C8H17NO and a molecular weight of 143.23 g/mol. Its IUPAC name is 2-nitrosooctane.

Molecular Properties

Compound Name2-nitrosooctane
PubChem CID54233607
Molecular FormulaC8H17NO
Molecular Weight143.23 g/mol
Exact Mass143.13
IUPAC Name2-nitrosooctane
SMILESCCCCCCC(C)N=O
InChIInChI=1S/C8H17NO/c1-3-4-5-6-7-8(2)9-10/h8H,3-7H2,1-2H3
InChIKeyQKZMQMRBMHCILP-UHFFFAOYSA-N
XLogP3.11
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.23
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-nitrosooctane?
The IUPAC name of 2-nitrosooctane (CID 54233607) is 2-nitrosooctane.
What is the SMILES notation for 2-nitrosooctane?
The canonical SMILES for 2-nitrosooctane is CCCCCCC(C)N=O.
What is the InChIKey of 2-nitrosooctane?
The InChIKey is QKZMQMRBMHCILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO/c1-3-4-5-6-7-8(2)9-10/h8H,3-7H2,1-2H3.
What are the key properties of 2-nitrosooctane?
2-nitrosooctane has a molecular weight of 143.23 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrosooctane is sourced from PubChem (CID 54233607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).