[butyl(nitro)amino] acetate

C6H12N2O4 — CID 134996088

IUPAC[butyl(nitro)amino] acetate
SMILESCCCCN(OC(C)=O)[N+](=O)[O-]
InChIInChI=1S/C6H12N2O4/c1-3-4-5-7(8(10)11)12-6(2)9/h3-5H2,1-2H3
InChIKeyVVLZDRQVRVYMEL-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.76
Rot. Bonds5

About [butyl(nitro)amino] acetate

[butyl(nitro)amino] acetate (PubChem CID 134996088) has the molecular formula C6H12N2O4 and a molecular weight of 176.17 g/mol. Its IUPAC name is [butyl(nitro)amino] acetate.

Molecular Properties

Compound Name[butyl(nitro)amino] acetate
PubChem CID134996088
Molecular FormulaC6H12N2O4
Molecular Weight176.17 g/mol
Exact Mass176.08
IUPAC Name[butyl(nitro)amino] acetate
SMILESCCCCN(OC(C)=O)[N+](=O)[O-]
InChIInChI=1S/C6H12N2O4/c1-3-4-5-7(8(10)11)12-6(2)9/h3-5H2,1-2H3
InChIKeyVVLZDRQVRVYMEL-UHFFFAOYSA-N
XLogP0.76
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N-(2-hydroxyethyl)nitramide
CID 15403519
[methyl(tridecyl)amino] acetate
CID 87650867
[nitro-[[nitro-[[nitro(propyl)amino]methyl]amino]methyl]amino]methyl acetate
CID 134883502
1-nitroheptyl acetate
CID 22370913
acetyl 2-(dibutylamino)acetate
CID 87791730
acetyloxymercury;mercury(1+);nitrate
CID 142629064
N-dodecyl-N-heptyldodecan-1-amine;nitric acid
CID 175333869
[acetyloxymethyl(nitro)amino]methyl acetate
CID 13352139
(dibutylamino) propanoate
CID 154448533
N-amino-N-pentylnitramide
CID 87240827
(dibutylamino) 2-methylbut-2-enoate
CID 174778974
N-chloro-N-octylnitramide
CID 134883469

Frequently Asked Questions

What is the IUPAC name of [butyl(nitro)amino] acetate?
The IUPAC name of [butyl(nitro)amino] acetate (CID 134996088) is [butyl(nitro)amino] acetate.
What is the SMILES notation for [butyl(nitro)amino] acetate?
The canonical SMILES for [butyl(nitro)amino] acetate is CCCCN(OC(C)=O)[N+](=O)[O-].
What is the InChIKey of [butyl(nitro)amino] acetate?
The InChIKey is VVLZDRQVRVYMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O4/c1-3-4-5-7(8(10)11)12-6(2)9/h3-5H2,1-2H3.
What are the key properties of [butyl(nitro)amino] acetate?
[butyl(nitro)amino] acetate has a molecular weight of 176.17 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [butyl(nitro)amino] acetate is sourced from PubChem (CID 134996088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).