(4-nitrophenyl) acetate;4-(4-nitrophenyl)butanoic acid;2-(4-nitrophenyl)propanoic acid

C27H27N3O12 — CID 174478547

IUPAC(4-nitrophenyl) acetate;4-(4-nitrophenyl)butanoic acid;2-(4-nitrophenyl)propanoic acid
SMILESCC(=O)Oc1ccc([N+](=O)[O-])cc1.CC(C(=O)O)c1ccc([N+](=O)[O-])cc1.O=C(O)CCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO4.C9H9NO4.C8H7NO4/c12-10(13)3-1-2-8-4-6-9(7-5-8)11(14)15;1-6(9(11)12)7-2-4-8(5-3-7)10(13)14;1-6(10)13-8-4-2-7(3-5-8)9(11)12/h4-7H,1-3H2,(H,12,13);2-6H,1H3,(H,11,12);2-5H,1H3
InChIKeyAKZOWBOIOYDDNG-UHFFFAOYSA-N
MW585.52 g/mol
LogP5.31
Rot. Bonds10

About (4-nitrophenyl) acetate;4-(4-nitrophenyl)butanoic acid;2-(4-nitrophenyl)propanoic acid

(4-nitrophenyl) acetate;4-(4-nitrophenyl)butanoic acid;2-(4-nitrophenyl)propanoic acid (PubChem CID 174478547) has the molecular formula C27H27N3O12 and a molecular weight of 585.52 g/mol. Its IUPAC name is (4-nitrophenyl) acetate;4-(4-nitrophenyl)butanoic acid;2-(4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name(4-nitrophenyl) acetate;4-(4-nitrophenyl)butanoic acid;2-(4-nitrophenyl)propanoic acid
PubChem CID174478547
Molecular FormulaC27H27N3O12
Molecular Weight585.52 g/mol
Exact Mass585.16
IUPAC Name(4-nitrophenyl) acetate;4-(4-nitrophenyl)butanoic acid;2-(4-nitrophenyl)propanoic acid
SMILESCC(=O)Oc1ccc([N+](=O)[O-])cc1.CC(C(=O)O)c1ccc([N+](=O)[O-])cc1.O=C(O)CCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO4.C9H9NO4.C8H7NO4/c12-10(13)3-1-2-8-4-6-9(7-5-8)11(14)15;1-6(9(11)12)7-2-4-8(5-3-7)10(13)14;1-6(10)13-8-4-2-7(3-5-8)9(11)12/h4-7H,1-3H2,(H,12,13);2-6H,1H3,(H,11,12);2-5H,1H3
InChIKeyAKZOWBOIOYDDNG-UHFFFAOYSA-N
XLogP5.31
TPSA230.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.52
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) acetate;4-(4-nitrophenyl)butanoic acid;2-(4-nitrophenyl)propanoic acid?
The IUPAC name of (4-nitrophenyl) acetate;4-(4-nitrophenyl)butanoic acid;2-(4-nitrophenyl)propanoic acid (CID 174478547) is (4-nitrophenyl) acetate;4-(4-nitrophenyl)butanoic acid;2-(4-nitrophenyl)propanoic acid.
What is the SMILES notation for (4-nitrophenyl) acetate;4-(4-nitrophenyl)butanoic acid;2-(4-nitrophenyl)propanoic acid?
The canonical SMILES for (4-nitrophenyl) acetate;4-(4-nitrophenyl)butanoic acid;2-(4-nitrophenyl)propanoic acid is CC(=O)Oc1ccc([N+](=O)[O-])cc1.CC(C(=O)O)c1ccc([N+](=O)[O-])cc1.O=C(O)CCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) acetate;4-(4-nitrophenyl)butanoic acid;2-(4-nitrophenyl)propanoic acid?
The InChIKey is AKZOWBOIOYDDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4.C9H9NO4.C8H7NO4/c12-10(13)3-1-2-8-4-6-9(7-5-8)11(14)15;1-6(9(11)12)7-2-4-8(5-3-7)10(13)14;1-6(10)13-8-4-2-7(3-5-8)9(11)12/h4-7H,1-3H2,(H,12,13);2-6H,1H3,(H,11,12);2-5H,1H3.
What are the key properties of (4-nitrophenyl) acetate;4-(4-nitrophenyl)butanoic acid;2-(4-nitrophenyl)propanoic acid?
(4-nitrophenyl) acetate;4-(4-nitrophenyl)butanoic acid;2-(4-nitrophenyl)propanoic acid has a molecular weight of 585.52 g/mol, XLogP of 5.31, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) acetate;4-(4-nitrophenyl)butanoic acid;2-(4-nitrophenyl)propanoic acid is sourced from PubChem (CID 174478547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).