3-(2-nitrobutoxy)propanoic acid

C7H13NO5 — CID 88894347

IUPAC3-(2-nitrobutoxy)propanoic acid
SMILESCCC(COCCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C7H13NO5/c1-2-6(8(11)12)5-13-4-3-7(9)10/h6H,2-5H2,1H3,(H,9,10)
InChIKeyRGHMSDPUKXOJGR-UHFFFAOYSA-N
MW191.18 g/mol
LogP0.53
Rot. Bonds7

About 3-(2-nitrobutoxy)propanoic acid

3-(2-nitrobutoxy)propanoic acid (PubChem CID 88894347) has the molecular formula C7H13NO5 and a molecular weight of 191.18 g/mol. Its IUPAC name is 3-(2-nitrobutoxy)propanoic acid.

Molecular Properties

Compound Name3-(2-nitrobutoxy)propanoic acid
PubChem CID88894347
Molecular FormulaC7H13NO5
Molecular Weight191.18 g/mol
Exact Mass191.08
IUPAC Name3-(2-nitrobutoxy)propanoic acid
SMILESCCC(COCCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C7H13NO5/c1-2-6(8(11)12)5-13-4-3-7(9)10/h6H,2-5H2,1H3,(H,9,10)
InChIKeyRGHMSDPUKXOJGR-UHFFFAOYSA-N
XLogP0.53
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-nitrobutoxy)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[2-(2-hydroxybutoxy)ethoxy]ethoxy]propanoic acid
CID 163504647
2-nitrobutyl nitrate
CID 54181921
3-(2-methylpropoxy)propanoic acid
CID 15033462
3-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]propanoic acid
CID 87457805
3-[(2S)-3-ethyl-2-hydroxyhexoxy]propanoic acid
CID 174164687
3-(2-butan-2-yloxyethoxy)propanoic acid
CID 59266758
3-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]propanoic acid
CID 13225972
3-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 155128339
2-amino-3-(2-carboxyethoxy)propanoic acid
CID 138683261
3-[2-(2-propan-2-yloxyethoxy)ethoxy]propanoic acid
CID 87458033
2-nitrobutan-1-ol
CID 11864
12-nitroicosanoic acid
CID 89267062

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrobutoxy)propanoic acid?
The IUPAC name of 3-(2-nitrobutoxy)propanoic acid (CID 88894347) is 3-(2-nitrobutoxy)propanoic acid.
What is the SMILES notation for 3-(2-nitrobutoxy)propanoic acid?
The canonical SMILES for 3-(2-nitrobutoxy)propanoic acid is CCC(COCCC(=O)O)[N+](=O)[O-].
What is the InChIKey of 3-(2-nitrobutoxy)propanoic acid?
The InChIKey is RGHMSDPUKXOJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO5/c1-2-6(8(11)12)5-13-4-3-7(9)10/h6H,2-5H2,1H3,(H,9,10).
What are the key properties of 3-(2-nitrobutoxy)propanoic acid?
3-(2-nitrobutoxy)propanoic acid has a molecular weight of 191.18 g/mol, XLogP of 0.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrobutoxy)propanoic acid is sourced from PubChem (CID 88894347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).