4,4-bis(4-nitrophenyl)butanoic acid

C16H14N2O6 — CID 57006475

IUPAC4,4-bis(4-nitrophenyl)butanoic acid
SMILESO=C(O)CCC(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O6/c19-16(20)10-9-15(11-1-5-13(6-2-11)17(21)22)12-3-7-14(8-4-12)18(23)24/h1-8,15H,9-10H2,(H,19,20)
InChIKeyBOBLMSZEQQPYKK-UHFFFAOYSA-N
MW330.30 g/mol
LogP3.50
Rot. Bonds7

About 4,4-bis(4-nitrophenyl)butanoic acid

4,4-bis(4-nitrophenyl)butanoic acid (PubChem CID 57006475) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is 4,4-bis(4-nitrophenyl)butanoic acid.

Molecular Properties

Compound Name4,4-bis(4-nitrophenyl)butanoic acid
PubChem CID57006475
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name4,4-bis(4-nitrophenyl)butanoic acid
SMILESO=C(O)CCC(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O6/c19-16(20)10-9-15(11-1-5-13(6-2-11)17(21)22)12-3-7-14(8-4-12)18(23)24/h1-8,15H,9-10H2,(H,19,20)
InChIKeyBOBLMSZEQQPYKK-UHFFFAOYSA-N
XLogP3.50
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-nitrophenyl)-4-phenylbutanoic acid
CID 70520346
1-nitro-4-propan-2-ylbenzene;propanoic acid
CID 162240103
3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215952
2,2-bis(4-nitrophenyl)acetic acid
CID 12768595
(4S)-5-amino-4-(4-nitroanilino)-5-oxopentanoic acid
CID 76851981
4-(4-nitrophenyl)sulfanylbutanoic acid
CID 20986688
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
2-(3-nitrophenyl)pentanedioic acid
CID 18546305
2-[[(2S)-2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid
CID 129388625
5-(4-nitrophenyl)-4-oxopentanoic acid
CID 54077225
1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 155543661
bis(4-nitrophenyl)methanol
CID 12768612

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(4-nitrophenyl)butanoic acid?
The IUPAC name of 4,4-bis(4-nitrophenyl)butanoic acid (CID 57006475) is 4,4-bis(4-nitrophenyl)butanoic acid.
What is the SMILES notation for 4,4-bis(4-nitrophenyl)butanoic acid?
The canonical SMILES for 4,4-bis(4-nitrophenyl)butanoic acid is O=C(O)CCC(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4,4-bis(4-nitrophenyl)butanoic acid?
The InChIKey is BOBLMSZEQQPYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6/c19-16(20)10-9-15(11-1-5-13(6-2-11)17(21)22)12-3-7-14(8-4-12)18(23)24/h1-8,15H,9-10H2,(H,19,20).
What are the key properties of 4,4-bis(4-nitrophenyl)butanoic acid?
4,4-bis(4-nitrophenyl)butanoic acid has a molecular weight of 330.30 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(4-nitrophenyl)butanoic acid is sourced from PubChem (CID 57006475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).