(2S)-1,2,4-trinitrosobutane

C4H7N3O3 — CID 121451530

IUPAC(2S)-1,2,4-trinitrosobutane
SMILESO=NCC[C@@H](CN=O)N=O
InChIInChI=1S/C4H7N3O3/c8-5-2-1-4(7-10)3-6-9/h4H,1-3H2/t4-/m0/s1
InChIKeyKZERFKVPOQXLRH-BYPYZUCNSA-N
MW145.12 g/mol
LogP1.04
Rot. Bonds6

About (2S)-1,2,4-trinitrosobutane

(2S)-1,2,4-trinitrosobutane (PubChem CID 121451530) has the molecular formula C4H7N3O3 and a molecular weight of 145.12 g/mol. Its IUPAC name is (2S)-1,2,4-trinitrosobutane.

Molecular Properties

Compound Name(2S)-1,2,4-trinitrosobutane
PubChem CID121451530
Molecular FormulaC4H7N3O3
Molecular Weight145.12 g/mol
Exact Mass145.05
IUPAC Name(2S)-1,2,4-trinitrosobutane
SMILESO=NCC[C@@H](CN=O)N=O
InChIInChI=1S/C4H7N3O3/c8-5-2-1-4(7-10)3-6-9/h4H,1-3H2/t4-/m0/s1
InChIKeyKZERFKVPOQXLRH-BYPYZUCNSA-N
XLogP1.04
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.12
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1,3-dinitrosohexane
CID 129091657
(2R)-1,2-dinitrosohexane
CID 118601800
2,3-dinitrosopropan-1-amine
CID 122544163
N,N-dimethyl-2,3-dinitrosopropan-1-amine
CID 143697252
1,2-dinitroso-3-prop-2-enoxypropane
CID 88888535
1,1-difluoro-2-nitrosoethane
CID 162620919
2,3-dimethyl-1-nitrosopentane
CID 146748606
(3R)-5-methyl-1-nitroso-3-propan-2-ylhexane
CID 173492968
trimethyl(1-nitrosohexan-3-yl)azanium
CID 91385086
1-nitrosopropan-2-amine
CID 22057579
(2S)-4-iodo-1-nitrosobutan-2-ol
CID 88991296
8-methyl-1-nitrosononane
CID 163867680

Frequently Asked Questions

What is the IUPAC name of (2S)-1,2,4-trinitrosobutane?
The IUPAC name of (2S)-1,2,4-trinitrosobutane (CID 121451530) is (2S)-1,2,4-trinitrosobutane.
What is the SMILES notation for (2S)-1,2,4-trinitrosobutane?
The canonical SMILES for (2S)-1,2,4-trinitrosobutane is O=NCC[C@@H](CN=O)N=O.
What is the InChIKey of (2S)-1,2,4-trinitrosobutane?
The InChIKey is KZERFKVPOQXLRH-BYPYZUCNSA-N. The full InChI is InChI=1S/C4H7N3O3/c8-5-2-1-4(7-10)3-6-9/h4H,1-3H2/t4-/m0/s1.
What are the key properties of (2S)-1,2,4-trinitrosobutane?
(2S)-1,2,4-trinitrosobutane has a molecular weight of 145.12 g/mol, XLogP of 1.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,2,4-trinitrosobutane is sourced from PubChem (CID 121451530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).