4-chloro-3-nitrooxybutanoic acid

C4H6ClNO5 — CID 22622755

IUPAC4-chloro-3-nitrooxybutanoic acid
SMILESO=C(O)CC(CCl)O[N+](=O)[O-]
InChIInChI=1S/C4H6ClNO5/c5-2-3(1-4(7)8)11-6(9)10/h3H,1-2H2,(H,7,8)
InChIKeyGLCRRZHWBJVSIN-UHFFFAOYSA-N
MW183.55 g/mol
LogP0.28
Rot. Bonds5

About 4-chloro-3-nitrooxybutanoic acid

4-chloro-3-nitrooxybutanoic acid (PubChem CID 22622755) has the molecular formula C4H6ClNO5 and a molecular weight of 183.55 g/mol. Its IUPAC name is 4-chloro-3-nitrooxybutanoic acid.

Molecular Properties

Compound Name4-chloro-3-nitrooxybutanoic acid
PubChem CID22622755
Molecular FormulaC4H6ClNO5
Molecular Weight183.55 g/mol
Exact Mass182.99
IUPAC Name4-chloro-3-nitrooxybutanoic acid
SMILESO=C(O)CC(CCl)O[N+](=O)[O-]
InChIInChI=1S/C4H6ClNO5/c5-2-3(1-4(7)8)11-6(9)10/h3H,1-2H2,(H,7,8)
InChIKeyGLCRRZHWBJVSIN-UHFFFAOYSA-N
XLogP0.28
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.55
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

1,3-dihydroxypropan-2-yl nitrate;nitric acid
CID 174772297
azane;1,3-dihydroxypropan-2-yl nitrate
CID 139485194
[(2R)-3-carboxy-2-nitroperoxypropyl]-trimethylazanium
CID 87882387
5-nitrooxyheptanoic acid
CID 76703184
3,4-bis(chloromethyl)hexanedioic acid
CID 538332
(3-carboxy-2-nitrooxypropyl)-trimethylazanium;[4-[2-ethyl-2-(nitrooxymethyl)butoxy]-2-nitrooxy-4-oxobutyl]-trimethylazanium
CID 90931944
chloromethyl 2,3-dinitrooxypropyl carbonate
CID 53391848
(E)-3-nitro-6-nitrooxyoct-4-enoic acid
CID 158386953
2-methylbutanedioic acid;nitric acid;yttrium
CID 58165002
1,3-dinitrooxypropan-2-yl nitrate;propan-2-one
CID 163604435
3,4,5-trichloropentanoic acid
CID 56627751
(1-amino-3-nitrooxypropan-2-yl) nitrate;nitric acid
CID 44561661

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitrooxybutanoic acid?
The IUPAC name of 4-chloro-3-nitrooxybutanoic acid (CID 22622755) is 4-chloro-3-nitrooxybutanoic acid.
What is the SMILES notation for 4-chloro-3-nitrooxybutanoic acid?
The canonical SMILES for 4-chloro-3-nitrooxybutanoic acid is O=C(O)CC(CCl)O[N+](=O)[O-].
What is the InChIKey of 4-chloro-3-nitrooxybutanoic acid?
The InChIKey is GLCRRZHWBJVSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClNO5/c5-2-3(1-4(7)8)11-6(9)10/h3H,1-2H2,(H,7,8).
What are the key properties of 4-chloro-3-nitrooxybutanoic acid?
4-chloro-3-nitrooxybutanoic acid has a molecular weight of 183.55 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitrooxybutanoic acid is sourced from PubChem (CID 22622755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).