2-(3-methyl-2-nitrophenoxy)acetic acid

C9H9NO5 — CID 43437973

IUPAC2-(3-methyl-2-nitrophenoxy)acetic acid
SMILESCc1cccc(OCC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C9H9NO5/c1-6-3-2-4-7(9(6)10(13)14)15-5-8(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKeyPJUHCHGXZMSDES-UHFFFAOYSA-N
MW211.17 g/mol
LogP1.37
Rot. Bonds4

About 2-(3-methyl-2-nitrophenoxy)acetic acid

2-(3-methyl-2-nitrophenoxy)acetic acid (PubChem CID 43437973) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is 2-(3-methyl-2-nitrophenoxy)acetic acid.

Molecular Properties

Compound Name2-(3-methyl-2-nitrophenoxy)acetic acid
PubChem CID43437973
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Name2-(3-methyl-2-nitrophenoxy)acetic acid
SMILESCc1cccc(OCC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C9H9NO5/c1-6-3-2-4-7(9(6)10(13)14)15-5-8(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKeyPJUHCHGXZMSDES-UHFFFAOYSA-N
XLogP1.37
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 51.37
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

3-methyl-4-(3-methyl-2-nitrophenoxy)but-2-enoic acid
CID 77005597
2-hydroxy-3-(3-methyl-2-nitrophenoxy)propanoic acid
CID 3030918
2-methyl-4-(3-methyl-2-nitrophenoxy)but-2-enoic acid
CID 77076354
2-[(3-methyl-2-nitrophenoxy)methyl]prop-2-en-1-amine
CID 103066976
2-methyl-3-(3-methyl-2-nitrophenoxy)propanoic acid
CID 43538095
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
2-(2-amino-3-methylphenoxy)acetic acid
CID 61261601
(3R)-3-(3-methyl-2-nitrophenoxy)butanoic acid
CID 103547932
2-amino-4-(3-methyl-2-nitrophenoxy)butanoic acid
CID 55143182
3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol
CID 114249801
1-methyl-2-nitro-3-prop-2-ynoxybenzene
CID 60772465
2-(3-methyl-2-nitrophenoxy)acetonitrile
CID 60772568

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-nitrophenoxy)acetic acid?
The IUPAC name of 2-(3-methyl-2-nitrophenoxy)acetic acid (CID 43437973) is 2-(3-methyl-2-nitrophenoxy)acetic acid.
What is the SMILES notation for 2-(3-methyl-2-nitrophenoxy)acetic acid?
The canonical SMILES for 2-(3-methyl-2-nitrophenoxy)acetic acid is Cc1cccc(OCC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-methyl-2-nitrophenoxy)acetic acid?
The InChIKey is PJUHCHGXZMSDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5/c1-6-3-2-4-7(9(6)10(13)14)15-5-8(11)12/h2-4H,5H2,1H3,(H,11,12).
What are the key properties of 2-(3-methyl-2-nitrophenoxy)acetic acid?
2-(3-methyl-2-nitrophenoxy)acetic acid has a molecular weight of 211.17 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-nitrophenoxy)acetic acid is sourced from PubChem (CID 43437973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).