N-ethyl-N-(2-methyl-4-oxopentan-2-yl)nitrous amide

C8H16N2O2 — CID 21118672

IUPACN-ethyl-N-(2-methyl-4-oxopentan-2-yl)nitrous amide
SMILESCCN(N=O)C(C)(C)CC(C)=O
InChIInChI=1S/C8H16N2O2/c1-5-10(9-12)8(3,4)6-7(2)11/h5-6H2,1-4H3
InChIKeyUSFXMVDSQZKGGP-UHFFFAOYSA-N
MW172.23 g/mol
LogP1.75
Rot. Bonds5

About N-ethyl-N-(2-methyl-4-oxopentan-2-yl)nitrous amide

N-ethyl-N-(2-methyl-4-oxopentan-2-yl)nitrous amide (PubChem CID 21118672) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is N-ethyl-N-(2-methyl-4-oxopentan-2-yl)nitrous amide.

Molecular Properties

Compound NameN-ethyl-N-(2-methyl-4-oxopentan-2-yl)nitrous amide
PubChem CID21118672
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC NameN-ethyl-N-(2-methyl-4-oxopentan-2-yl)nitrous amide
SMILESCCN(N=O)C(C)(C)CC(C)=O
InChIInChI=1S/C8H16N2O2/c1-5-10(9-12)8(3,4)6-7(2)11/h5-6H2,1-4H3
InChIKeyUSFXMVDSQZKGGP-UHFFFAOYSA-N
XLogP1.75
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-methyl-4-oxopentan-2-yl)nitrous amide?
The IUPAC name of N-ethyl-N-(2-methyl-4-oxopentan-2-yl)nitrous amide (CID 21118672) is N-ethyl-N-(2-methyl-4-oxopentan-2-yl)nitrous amide.
What is the SMILES notation for N-ethyl-N-(2-methyl-4-oxopentan-2-yl)nitrous amide?
The canonical SMILES for N-ethyl-N-(2-methyl-4-oxopentan-2-yl)nitrous amide is CCN(N=O)C(C)(C)CC(C)=O.
What is the InChIKey of N-ethyl-N-(2-methyl-4-oxopentan-2-yl)nitrous amide?
The InChIKey is USFXMVDSQZKGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-5-10(9-12)8(3,4)6-7(2)11/h5-6H2,1-4H3.
What are the key properties of N-ethyl-N-(2-methyl-4-oxopentan-2-yl)nitrous amide?
N-ethyl-N-(2-methyl-4-oxopentan-2-yl)nitrous amide has a molecular weight of 172.23 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-methyl-4-oxopentan-2-yl)nitrous amide is sourced from PubChem (CID 21118672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).