2-(2-nitro-3-propoxyphenyl)propanoic acid

C12H15NO5 — CID 104571153

IUPAC2-(2-nitro-3-propoxyphenyl)propanoic acid
SMILESCCCOc1cccc(C(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H15NO5/c1-3-7-18-10-6-4-5-9(8(2)12(14)15)11(10)13(16)17/h4-6,8H,3,7H2,1-2H3,(H,14,15)
InChIKeyWCZLZLHGJFANEH-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.57
Rot. Bonds6

About 2-(2-nitro-3-propoxyphenyl)propanoic acid

2-(2-nitro-3-propoxyphenyl)propanoic acid (PubChem CID 104571153) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-(2-nitro-3-propoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(2-nitro-3-propoxyphenyl)propanoic acid
PubChem CID104571153
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name2-(2-nitro-3-propoxyphenyl)propanoic acid
SMILESCCCOc1cccc(C(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H15NO5/c1-3-7-18-10-6-4-5-9(8(2)12(14)15)11(10)13(16)17/h4-6,8H,3,7H2,1-2H3,(H,14,15)
InChIKeyWCZLZLHGJFANEH-UHFFFAOYSA-N
XLogP2.57
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-2-(2-nitro-3-propoxyphenyl)pentanoic acid
CID 104571830
2-(3-ethoxy-2-nitrophenyl)-4-methylpentanoic acid
CID 104571808
2-(2-nitro-3-propoxyphenyl)sulfanylacetic acid
CID 113393451
3-methyl-2-(2-propoxyphenyl)butanoic acid
CID 104662401
2-nitro-1,3-dioctoxybenzene
CID 537243
3-(2-methoxyethoxy)-2-nitrobenzoic acid
CID 69405433
2-methyl-3-(3-methyl-2-nitrophenoxy)propanoic acid
CID 43538095
2-amino-4-(3-methyl-2-nitrophenoxy)butanoic acid
CID 55143182
[3-(1-chloroethyl)-2-nitrophenyl] hydrogen carbonate
CID 69337472
2-(3-ethoxy-2-nitroanilino)butanoic acid
CID 113392860
2-hydroxy-3-(3-methyl-2-nitrophenoxy)propanoic acid
CID 3030918
3-ethoxy-2-nitrobenzoyl chloride
CID 139644234

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitro-3-propoxyphenyl)propanoic acid?
The IUPAC name of 2-(2-nitro-3-propoxyphenyl)propanoic acid (CID 104571153) is 2-(2-nitro-3-propoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(2-nitro-3-propoxyphenyl)propanoic acid?
The canonical SMILES for 2-(2-nitro-3-propoxyphenyl)propanoic acid is CCCOc1cccc(C(C)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitro-3-propoxyphenyl)propanoic acid?
The InChIKey is WCZLZLHGJFANEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-3-7-18-10-6-4-5-9(8(2)12(14)15)11(10)13(16)17/h4-6,8H,3,7H2,1-2H3,(H,14,15).
What are the key properties of 2-(2-nitro-3-propoxyphenyl)propanoic acid?
2-(2-nitro-3-propoxyphenyl)propanoic acid has a molecular weight of 253.25 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitro-3-propoxyphenyl)propanoic acid is sourced from PubChem (CID 104571153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).