(4-nitrophenyl) butanoate;2-(4-nitrophenyl)butanoic acid

C20H22N2O8 — CID 159031009

IUPAC(4-nitrophenyl) butanoate;2-(4-nitrophenyl)butanoic acid
SMILESCCC(C(=O)O)c1ccc([N+](=O)[O-])cc1.CCCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/2C10H11NO4/c1-2-9(10(12)13)7-3-5-8(6-4-7)11(14)15;1-2-3-10(12)15-9-6-4-8(5-7-9)11(13)14/h3-6,9H,2H2,1H3,(H,12,13);4-7H,2-3H2,1H3
InChIKeyJUWPESBDBCQAAP-UHFFFAOYSA-N
MW418.40 g/mol
LogP4.47
Rot. Bonds8

About (4-nitrophenyl) butanoate;2-(4-nitrophenyl)butanoic acid

(4-nitrophenyl) butanoate;2-(4-nitrophenyl)butanoic acid (PubChem CID 159031009) has the molecular formula C20H22N2O8 and a molecular weight of 418.40 g/mol. Its IUPAC name is (4-nitrophenyl) butanoate;2-(4-nitrophenyl)butanoic acid.

Molecular Properties

Compound Name(4-nitrophenyl) butanoate;2-(4-nitrophenyl)butanoic acid
PubChem CID159031009
Molecular FormulaC20H22N2O8
Molecular Weight418.40 g/mol
Exact Mass418.14
IUPAC Name(4-nitrophenyl) butanoate;2-(4-nitrophenyl)butanoic acid
SMILESCCC(C(=O)O)c1ccc([N+](=O)[O-])cc1.CCCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/2C10H11NO4/c1-2-9(10(12)13)7-3-5-8(6-4-7)11(14)15;1-2-3-10(12)15-9-6-4-8(5-7-9)11(13)14/h3-6,9H,2H2,1H3,(H,12,13);4-7H,2-3H2,1H3
InChIKeyJUWPESBDBCQAAP-UHFFFAOYSA-N
XLogP4.47
TPSA149.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

(4-nitrophenyl) hexacosanoate
CID 10907416
butanoic acid;deuterioethyne;4-nitrophenol;(4-nitrophenyl) butanoate
CID 158732250
(4-nitrophenyl) 2-(4-nitrophenyl)hexanoate
CID 151237012
(4-nitrophenyl) 3-butanoylsulfanylpropanoate
CID 57131365
(2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid
CID 71443717
2-(4-nitrophenyl)heptanoic acid
CID 18177956
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
(4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
CID 5118390
propan-2-yl 2-(4-nitrophenyl)butanoate
CID 70365783
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
(2R)-2-(4-nitrophenoxy)butanoic acid
CID 7019234
(4-nitrophenyl) pent-4-ynoate
CID 59471197

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) butanoate;2-(4-nitrophenyl)butanoic acid?
The IUPAC name of (4-nitrophenyl) butanoate;2-(4-nitrophenyl)butanoic acid (CID 159031009) is (4-nitrophenyl) butanoate;2-(4-nitrophenyl)butanoic acid.
What is the SMILES notation for (4-nitrophenyl) butanoate;2-(4-nitrophenyl)butanoic acid?
The canonical SMILES for (4-nitrophenyl) butanoate;2-(4-nitrophenyl)butanoic acid is CCC(C(=O)O)c1ccc([N+](=O)[O-])cc1.CCCC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) butanoate;2-(4-nitrophenyl)butanoic acid?
The InChIKey is JUWPESBDBCQAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H11NO4/c1-2-9(10(12)13)7-3-5-8(6-4-7)11(14)15;1-2-3-10(12)15-9-6-4-8(5-7-9)11(13)14/h3-6,9H,2H2,1H3,(H,12,13);4-7H,2-3H2,1H3.
What are the key properties of (4-nitrophenyl) butanoate;2-(4-nitrophenyl)butanoic acid?
(4-nitrophenyl) butanoate;2-(4-nitrophenyl)butanoic acid has a molecular weight of 418.40 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) butanoate;2-(4-nitrophenyl)butanoic acid is sourced from PubChem (CID 159031009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).