(1-nitro-3-oxobutyl)azanium

C4H9N2O3+ — CID 163455627

IUPAC(1-nitro-3-oxobutyl)azanium
SMILESCC(=O)CC([NH3+])[N+](=O)[O-]
InChIInChI=1S/C4H8N2O3/c1-3(7)2-4(5)6(8)9/h4H,2,5H2,1H3/p+1
InChIKeyBKFMOBCHSMHWPW-UHFFFAOYSA-O
MW133.13 g/mol
LogP-1.19
Rot. Bonds3

About (1-nitro-3-oxobutyl)azanium

(1-nitro-3-oxobutyl)azanium (PubChem CID 163455627) has the molecular formula C4H9N2O3+ and a molecular weight of 133.13 g/mol. Its IUPAC name is (1-nitro-3-oxobutyl)azanium.

Molecular Properties

Compound Name(1-nitro-3-oxobutyl)azanium
PubChem CID163455627
Molecular FormulaC4H9N2O3+
Molecular Weight133.13 g/mol
Exact Mass133.06
IUPAC Name(1-nitro-3-oxobutyl)azanium
SMILESCC(=O)CC([NH3+])[N+](=O)[O-]
InChIInChI=1S/C4H8N2O3/c1-3(7)2-4(5)6(8)9/h4H,2,5H2,1H3/p+1
InChIKeyBKFMOBCHSMHWPW-UHFFFAOYSA-O
XLogP-1.19
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.13
LogP ≤ 5-1.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-nitrooctane-2,7-dione
CID 11019598
(Z)-4-nitro-6-oxohept-2-enenitrile
CID 118889155
(2S)-2-methyl-4-oxopentanoate
CID 51382637
6-nitroheptane-2,5-dione
CID 15176516
2-methyl-5-oxohexanoic acid;2-methyl-4-oxopentanoic acid;bis(nitric acid);bis(yttrium);dihydrate
CID 160530940
1,3-dinitrooxypropan-2-yl nitrate;propan-2-one
CID 163604435
[(1S)-1-carboxy-3-methylbutyl]azanium nitrate
CID 139067720
methanol;4-methylpentan-2-one;hydrate
CID 87964162
bis(cerium(3+));4-methylpentan-2-one;tris(oxygen(2-))
CID 158984879
4-methylpentan-2-one;propane
CID 22138072
3-acetylhexane-2,5-dione;titanium
CID 87654049
acetic acid;cobalt(3+);trinitrate
CID 174400118

Frequently Asked Questions

What is the IUPAC name of (1-nitro-3-oxobutyl)azanium?
The IUPAC name of (1-nitro-3-oxobutyl)azanium (CID 163455627) is (1-nitro-3-oxobutyl)azanium.
What is the SMILES notation for (1-nitro-3-oxobutyl)azanium?
The canonical SMILES for (1-nitro-3-oxobutyl)azanium is CC(=O)CC([NH3+])[N+](=O)[O-].
What is the InChIKey of (1-nitro-3-oxobutyl)azanium?
The InChIKey is BKFMOBCHSMHWPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H8N2O3/c1-3(7)2-4(5)6(8)9/h4H,2,5H2,1H3/p+1.
What are the key properties of (1-nitro-3-oxobutyl)azanium?
(1-nitro-3-oxobutyl)azanium has a molecular weight of 133.13 g/mol, XLogP of -1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-nitro-3-oxobutyl)azanium is sourced from PubChem (CID 163455627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).