3-(3-methyl-4-nitrophenyl)propanoic acid

C10H11NO4 — CID 19974538

IUPAC3-(3-methyl-4-nitrophenyl)propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO4/c1-7-6-8(3-5-10(12)13)2-4-9(7)11(14)15/h2,4,6H,3,5H2,1H3,(H,12,13)
InChIKeyPXSHHXYFJBQESV-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.92
Rot. Bonds4

About 3-(3-methyl-4-nitrophenyl)propanoic acid

3-(3-methyl-4-nitrophenyl)propanoic acid (PubChem CID 19974538) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 3-(3-methyl-4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-methyl-4-nitrophenyl)propanoic acid
PubChem CID19974538
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name3-(3-methyl-4-nitrophenyl)propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO4/c1-7-6-8(3-5-10(12)13)2-4-9(7)11(14)15/h2,4,6H,3,5H2,1H3,(H,12,13)
InChIKeyPXSHHXYFJBQESV-UHFFFAOYSA-N
XLogP1.92
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

ethyl 3-(3-methyl-4-nitrophenyl)propanoate
CID 174727646
3-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid
CID 134641016
2-(3-methyl-4-nitrophenyl)acetamide
CID 90937348
(3-methyl-4-nitrophenyl)methyl acetate
CID 70952756
4-(N,3-dimethyl-4-nitroanilino)butanoic acid
CID 43436076
3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]propanoic acid
CID 53264025
3-(3-amino-4-methylphenyl)propanoic acid
CID 46948732
2-methyl-1-nitro-4-(phenoxymethyl)benzene
CID 156730430
1-(3-methyl-4-nitrophenyl)-2-(4-methylphenyl)ethanone
CID 61078266
2-[(4-methyl-3-nitrophenyl)methylamino]acetic acid
CID 43774185
3-[4-(3-methyl-4-nitrophenyl)butyl]-1,3-thiazolidine
CID 58962359
4-[(3-methyl-4-nitrophenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122088999

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-4-nitrophenyl)propanoic acid?
The IUPAC name of 3-(3-methyl-4-nitrophenyl)propanoic acid (CID 19974538) is 3-(3-methyl-4-nitrophenyl)propanoic acid.
What is the SMILES notation for 3-(3-methyl-4-nitrophenyl)propanoic acid?
The canonical SMILES for 3-(3-methyl-4-nitrophenyl)propanoic acid is Cc1cc(CCC(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(3-methyl-4-nitrophenyl)propanoic acid?
The InChIKey is PXSHHXYFJBQESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-7-6-8(3-5-10(12)13)2-4-9(7)11(14)15/h2,4,6H,3,5H2,1H3,(H,12,13).
What are the key properties of 3-(3-methyl-4-nitrophenyl)propanoic acid?
3-(3-methyl-4-nitrophenyl)propanoic acid has a molecular weight of 209.20 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-4-nitrophenyl)propanoic acid is sourced from PubChem (CID 19974538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).