2-(3-nitro-4-prop-2-enoxyphenyl)butanoic acid

C13H15NO5 — CID 21444174

IUPAC2-(3-nitro-4-prop-2-enoxyphenyl)butanoic acid
SMILESC=CCOc1ccc(C(CC)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO5/c1-3-7-19-12-6-5-9(8-11(12)14(17)18)10(4-2)13(15)16/h3,5-6,8,10H,1,4,7H2,2H3,(H,15,16)
InChIKeyLUFLRDDZOLPBMP-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.74
Rot. Bonds7

About 2-(3-nitro-4-prop-2-enoxyphenyl)butanoic acid

2-(3-nitro-4-prop-2-enoxyphenyl)butanoic acid (PubChem CID 21444174) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-(3-nitro-4-prop-2-enoxyphenyl)butanoic acid.

Molecular Properties

Compound Name2-(3-nitro-4-prop-2-enoxyphenyl)butanoic acid
PubChem CID21444174
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name2-(3-nitro-4-prop-2-enoxyphenyl)butanoic acid
SMILESC=CCOc1ccc(C(CC)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO5/c1-3-7-19-12-6-5-9(8-11(12)14(17)18)10(4-2)13(15)16/h3,5-6,8,10H,1,4,7H2,2H3,(H,15,16)
InChIKeyLUFLRDDZOLPBMP-UHFFFAOYSA-N
XLogP2.74
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(cyclopropylmethoxy)-4-nitrophenyl]butanoic acid
CID 66940640
(Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 82152605
methyl 2-[4-[(E)-but-2-enoxy]-3-nitrophenyl]pentanoate
CID 21444168
2-(4-methyl-3-nitrophenyl)butanoic acid;2-(3-nitrophenyl)butanoic acid
CID 87717574
N-[(3-nitro-4-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 60881068
methyl 2-[4-(2-methylprop-2-enoxy)-3-nitrophenyl]pentanoate
CID 21444139
(E)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-en-1-ol
CID 14835708
2-(4-methylphenyl)-3-(3-nitro-4-propoxyphenyl)propanoic acid
CID 112720583
4-[1,1,1,3,3,3-hexafluoro-2-(3-nitro-4-prop-2-enoxyphenyl)propan-2-yl]-2-nitro-1-prop-2-enoxybenzene
CID 162372472
5-methoxy-2-nitro-4-prop-2-enoxybenzoic acid
CID 10944934
prop-2-enyl 2-(4-nitro-3-phenoxyphenyl)propanoate
CID 70498860
2-(dimethylamino)-1-(4-ethoxy-3-nitrophenyl)ethanol
CID 82216660

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-4-prop-2-enoxyphenyl)butanoic acid?
The IUPAC name of 2-(3-nitro-4-prop-2-enoxyphenyl)butanoic acid (CID 21444174) is 2-(3-nitro-4-prop-2-enoxyphenyl)butanoic acid.
What is the SMILES notation for 2-(3-nitro-4-prop-2-enoxyphenyl)butanoic acid?
The canonical SMILES for 2-(3-nitro-4-prop-2-enoxyphenyl)butanoic acid is C=CCOc1ccc(C(CC)C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(3-nitro-4-prop-2-enoxyphenyl)butanoic acid?
The InChIKey is LUFLRDDZOLPBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-3-7-19-12-6-5-9(8-11(12)14(17)18)10(4-2)13(15)16/h3,5-6,8,10H,1,4,7H2,2H3,(H,15,16).
What are the key properties of 2-(3-nitro-4-prop-2-enoxyphenyl)butanoic acid?
2-(3-nitro-4-prop-2-enoxyphenyl)butanoic acid has a molecular weight of 265.26 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-4-prop-2-enoxyphenyl)butanoic acid is sourced from PubChem (CID 21444174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).