2,2-dimethyl-1-nitrosobutane

C6H13NO — CID 57292335

IUPAC2,2-dimethyl-1-nitrosobutane
SMILESCCC(C)(C)CN=O
InChIInChI=1S/C6H13NO/c1-4-6(2,3)5-7-8/h4-5H2,1-3H3
InChIKeyJPGUEBYHDLHJBS-UHFFFAOYSA-N
MW115.18 g/mol
LogP2.19
Rot. Bonds3

About 2,2-dimethyl-1-nitrosobutane

2,2-dimethyl-1-nitrosobutane (PubChem CID 57292335) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is 2,2-dimethyl-1-nitrosobutane.

Molecular Properties

Compound Name2,2-dimethyl-1-nitrosobutane
PubChem CID57292335
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Name2,2-dimethyl-1-nitrosobutane
SMILESCCC(C)(C)CN=O
InChIInChI=1S/C6H13NO/c1-4-6(2,3)5-7-8/h4-5H2,1-3H3
InChIKeyJPGUEBYHDLHJBS-UHFFFAOYSA-N
XLogP2.19
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-nitrosobutane?
The IUPAC name of 2,2-dimethyl-1-nitrosobutane (CID 57292335) is 2,2-dimethyl-1-nitrosobutane.
What is the SMILES notation for 2,2-dimethyl-1-nitrosobutane?
The canonical SMILES for 2,2-dimethyl-1-nitrosobutane is CCC(C)(C)CN=O.
What is the InChIKey of 2,2-dimethyl-1-nitrosobutane?
The InChIKey is JPGUEBYHDLHJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO/c1-4-6(2,3)5-7-8/h4-5H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-nitrosobutane?
2,2-dimethyl-1-nitrosobutane has a molecular weight of 115.18 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-nitrosobutane is sourced from PubChem (CID 57292335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).