2-(2,4-dimethyl-5-nitrophenoxy)propanoic acid

C11H13NO5 — CID 70074643

IUPAC2-(2,4-dimethyl-5-nitrophenoxy)propanoic acid
SMILESCc1cc(C)c([N+](=O)[O-])cc1OC(C)C(=O)O
InChIInChI=1S/C11H13NO5/c1-6-4-7(2)10(5-9(6)12(15)16)17-8(3)11(13)14/h4-5,8H,1-3H3,(H,13,14)
InChIKeyYKILXZHWBXKIIO-UHFFFAOYSA-N
MW239.23 g/mol
LogP2.06
Rot. Bonds4

About 2-(2,4-dimethyl-5-nitrophenoxy)propanoic acid

2-(2,4-dimethyl-5-nitrophenoxy)propanoic acid (PubChem CID 70074643) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-(2,4-dimethyl-5-nitrophenoxy)propanoic acid.

Molecular Properties

Compound Name2-(2,4-dimethyl-5-nitrophenoxy)propanoic acid
PubChem CID70074643
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name2-(2,4-dimethyl-5-nitrophenoxy)propanoic acid
SMILESCc1cc(C)c([N+](=O)[O-])cc1OC(C)C(=O)O
InChIInChI=1S/C11H13NO5/c1-6-4-7(2)10(5-9(6)12(15)16)17-8(3)11(13)14/h4-5,8H,1-3H3,(H,13,14)
InChIKeyYKILXZHWBXKIIO-UHFFFAOYSA-N
XLogP2.06
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.06
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'}

Analyze 2-(2,4-dimethyl-5-nitrophenoxy)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636
2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propanoic acid
CID 22622895
(2S)-2-(4-nitronaphthalen-1-yl)oxypropanoic acid
CID 98580976
(2S)-2-(2-chloro-3-nitrophenoxy)propanoic acid
CID 90041073
(2R)-2-(2-bromo-3-nitrophenoxy)propanoic acid
CID 103338217
2-[5-(aminomethyl)-2-nitrophenoxy]propanoic acid
CID 62114273
2-(2,4-dimethyl-5-nitrophenyl)-2-hydroxyacetic acid
CID 119002363
1-(2,5-dimethyl-4-nitrophenoxy)propan-2-ol
CID 65277371
4-(2,5-dimethyl-4-nitrophenoxy)but-2-enoic acid
CID 76987974
2-(3,5-difluoro-4-methyl-2-nitrophenoxy)propanoic acid
CID 158591297
3-(2,5-dimethyl-4-nitrophenoxy)propanoic acid
CID 63180569
1-methyl-2-nitro-4-propan-2-yloxybenzene
CID 68969048

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-5-nitrophenoxy)propanoic acid?
The IUPAC name of 2-(2,4-dimethyl-5-nitrophenoxy)propanoic acid (CID 70074643) is 2-(2,4-dimethyl-5-nitrophenoxy)propanoic acid.
What is the SMILES notation for 2-(2,4-dimethyl-5-nitrophenoxy)propanoic acid?
The canonical SMILES for 2-(2,4-dimethyl-5-nitrophenoxy)propanoic acid is Cc1cc(C)c([N+](=O)[O-])cc1OC(C)C(=O)O.
What is the InChIKey of 2-(2,4-dimethyl-5-nitrophenoxy)propanoic acid?
The InChIKey is YKILXZHWBXKIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-6-4-7(2)10(5-9(6)12(15)16)17-8(3)11(13)14/h4-5,8H,1-3H3,(H,13,14).
What are the key properties of 2-(2,4-dimethyl-5-nitrophenoxy)propanoic acid?
2-(2,4-dimethyl-5-nitrophenoxy)propanoic acid has a molecular weight of 239.23 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-5-nitrophenoxy)propanoic acid is sourced from PubChem (CID 70074643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).