butanoic acid;2,4-dinitrophenol

C10H12N2O7 — CID 175085952

IUPACbutanoic acid;2,4-dinitrophenol
SMILESCCCC(=O)O.O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C6H4N2O5.C4H8O2/c9-6-2-1-4(7(10)11)3-5(6)8(12)13;1-2-3-4(5)6/h1-3,9H;2-3H2,1H3,(H,5,6)
InChIKeyRYSAHYGALGRPTN-UHFFFAOYSA-N
MW272.21 g/mol
LogP2.08
Rot. Bonds4

About butanoic acid;2,4-dinitrophenol

butanoic acid;2,4-dinitrophenol (PubChem CID 175085952) has the molecular formula C10H12N2O7 and a molecular weight of 272.21 g/mol. Its IUPAC name is butanoic acid;2,4-dinitrophenol.

Molecular Properties

Compound Namebutanoic acid;2,4-dinitrophenol
PubChem CID175085952
Molecular FormulaC10H12N2O7
Molecular Weight272.21 g/mol
Exact Mass272.06
IUPAC Namebutanoic acid;2,4-dinitrophenol
SMILESCCCC(=O)O.O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C6H4N2O5.C4H8O2/c9-6-2-1-4(7(10)11)3-5(6)8(12)13;1-2-3-4(5)6/h1-3,9H;2-3H2,1H3,(H,5,6)
InChIKeyRYSAHYGALGRPTN-UHFFFAOYSA-N
XLogP2.08
TPSA143.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butanoic acid;2,4-dinitrophenol 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

acetic acid;bis(2,4-dinitrophenol)
CID 88801874
copper;tetrakis(2,4-dinitrophenol);methanol
CID 11985774
azane;2,4-dinitrophenol;hydrate
CID 174664401
1-(2-hydroxy-5-nitrophenyl)butan-1-one
CID 23019315
2,4-dinitrophenol;2H-tetrazole
CID 154637642
2,4-dinitrophenol;4-methyl-1-oxidopyridin-1-ium
CID 139124088
N-(2,4-dinitrophenyl)butanehydrazide
CID 132775513
bis[[(2-hydroxy-5-nitrophenyl)-oxoazaniumyl]oxy]lead
CID 137178721
1-(2,4-dinitrophenyl)propan-1-one
CID 606980
5-(2-hydroxy-5-nitroanilino)-5-oxopentanoic acid
CID 3546109
2,7-dinitrofluoren-9-one;pentanoic acid
CID 174419743
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072

Frequently Asked Questions

What is the IUPAC name of butanoic acid;2,4-dinitrophenol?
The IUPAC name of butanoic acid;2,4-dinitrophenol (CID 175085952) is butanoic acid;2,4-dinitrophenol.
What is the SMILES notation for butanoic acid;2,4-dinitrophenol?
The canonical SMILES for butanoic acid;2,4-dinitrophenol is CCCC(=O)O.O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of butanoic acid;2,4-dinitrophenol?
The InChIKey is RYSAHYGALGRPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O5.C4H8O2/c9-6-2-1-4(7(10)11)3-5(6)8(12)13;1-2-3-4(5)6/h1-3,9H;2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;2,4-dinitrophenol?
butanoic acid;2,4-dinitrophenol has a molecular weight of 272.21 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;2,4-dinitrophenol is sourced from PubChem (CID 175085952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).