2-acetyloxy-4-(4-nitrophenyl)butanoic acid

C12H13NO6 — CID 21286801

IUPAC2-acetyloxy-4-(4-nitrophenyl)butanoic acid
SMILESCC(=O)OC(CCc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C12H13NO6/c1-8(14)19-11(12(15)16)7-4-9-2-5-10(6-3-9)13(17)18/h2-3,5-6,11H,4,7H2,1H3,(H,15,16)
InChIKeyLDEONHCWQAWOSL-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.54
Rot. Bonds6

About 2-acetyloxy-4-(4-nitrophenyl)butanoic acid

2-acetyloxy-4-(4-nitrophenyl)butanoic acid (PubChem CID 21286801) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-acetyloxy-4-(4-nitrophenyl)butanoic acid.

Molecular Properties

Compound Name2-acetyloxy-4-(4-nitrophenyl)butanoic acid
PubChem CID21286801
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name2-acetyloxy-4-(4-nitrophenyl)butanoic acid
SMILESCC(=O)OC(CCc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C12H13NO6/c1-8(14)19-11(12(15)16)7-4-9-2-5-10(6-3-9)13(17)18/h2-3,5-6,11H,4,7H2,1H3,(H,15,16)
InChIKeyLDEONHCWQAWOSL-UHFFFAOYSA-N
XLogP1.54
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.54
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

(2S)-2-(4-nitrobenzoyl)oxyhexanoic acid
CID 71382838
2-methyl-3-[2-(4-nitrophenyl)ethylamino]-3-oxopropanoic acid
CID 114898168
5-(4-nitrophenyl)pentyl acetate
CID 101451915
(2R)-2-(4-nitrophenoxy)butanoic acid
CID 7019234
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate
CID 14951025
3-methyl-5-(4-nitrophenyl)pentan-2-amine
CID 60995952
1-(4-chloro-3-ethylpentyl)-4-nitrobenzene
CID 63459265
4-methyl-6-(4-nitrophenyl)hexan-3-ol
CID 63561837
3-(4-nitrophenyl)propanoate
CID 6923582
propan-2-yl N-[2-(4-nitrophenyl)ethyl]carbamate
CID 139655382
(2-acetyloxy-3-carboxypropyl)-dimethyl-[[3-[2-(4-nitrophenyl)ethoxy]-3-oxopropyl]carbamoyl]azanium
CID 19969203

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-4-(4-nitrophenyl)butanoic acid?
The IUPAC name of 2-acetyloxy-4-(4-nitrophenyl)butanoic acid (CID 21286801) is 2-acetyloxy-4-(4-nitrophenyl)butanoic acid.
What is the SMILES notation for 2-acetyloxy-4-(4-nitrophenyl)butanoic acid?
The canonical SMILES for 2-acetyloxy-4-(4-nitrophenyl)butanoic acid is CC(=O)OC(CCc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 2-acetyloxy-4-(4-nitrophenyl)butanoic acid?
The InChIKey is LDEONHCWQAWOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-8(14)19-11(12(15)16)7-4-9-2-5-10(6-3-9)13(17)18/h2-3,5-6,11H,4,7H2,1H3,(H,15,16).
What are the key properties of 2-acetyloxy-4-(4-nitrophenyl)butanoic acid?
2-acetyloxy-4-(4-nitrophenyl)butanoic acid has a molecular weight of 267.24 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-4-(4-nitrophenyl)butanoic acid is sourced from PubChem (CID 21286801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).