3,3-dimethyl-1-nitrosobutane

C6H13NO — CID 57089696

IUPAC3,3-dimethyl-1-nitrosobutane
SMILESCC(C)(C)CCN=O
InChIInChI=1S/C6H13NO/c1-6(2,3)4-5-7-8/h4-5H2,1-3H3
InChIKeyWCMUSDUAVVGGPU-UHFFFAOYSA-N
MW115.18 g/mol
LogP2.19
Rot. Bonds2

About 3,3-dimethyl-1-nitrosobutane

3,3-dimethyl-1-nitrosobutane (PubChem CID 57089696) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is 3,3-dimethyl-1-nitrosobutane.

Molecular Properties

Compound Name3,3-dimethyl-1-nitrosobutane
PubChem CID57089696
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Name3,3-dimethyl-1-nitrosobutane
SMILESCC(C)(C)CCN=O
InChIInChI=1S/C6H13NO/c1-6(2,3)4-5-7-8/h4-5H2,1-3H3
InChIKeyWCMUSDUAVVGGPU-UHFFFAOYSA-N
XLogP2.19
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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 3,3-dimethyl-1-nitrosobutane?
The IUPAC name of 3,3-dimethyl-1-nitrosobutane (CID 57089696) is 3,3-dimethyl-1-nitrosobutane.
What is the SMILES notation for 3,3-dimethyl-1-nitrosobutane?
The canonical SMILES for 3,3-dimethyl-1-nitrosobutane is CC(C)(C)CCN=O.
What is the InChIKey of 3,3-dimethyl-1-nitrosobutane?
The InChIKey is WCMUSDUAVVGGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO/c1-6(2,3)4-5-7-8/h4-5H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-nitrosobutane?
3,3-dimethyl-1-nitrosobutane has a molecular weight of 115.18 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-nitrosobutane is sourced from PubChem (CID 57089696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).