2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid

C18H19NO8 — CID 69463616

IUPAC2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid
SMILESCOc1ccc(CC(=O)O)cc1.COc1ccc(CC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO5.C9H10O3/c1-15-8-3-2-6(5-9(11)12)4-7(8)10(13)14;1-12-8-4-2-7(3-5-8)6-9(10)11/h2-4H,5H2,1H3,(H,11,12);2-5H,6H2,1H3,(H,10,11)
InChIKeyZTKMABAACXRIQQ-UHFFFAOYSA-N
MW377.35 g/mol
LogP2.55
Rot. Bonds7

About 2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid

2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid (PubChem CID 69463616) has the molecular formula C18H19NO8 and a molecular weight of 377.35 g/mol. Its IUPAC name is 2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid
PubChem CID69463616
Molecular FormulaC18H19NO8
Molecular Weight377.35 g/mol
Exact Mass377.11
IUPAC Name2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid
SMILESCOc1ccc(CC(=O)O)cc1.COc1ccc(CC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO5.C9H10O3/c1-15-8-3-2-6(5-9(11)12)4-7(8)10(13)14;1-12-8-4-2-7(3-5-8)6-9(10)11/h2-4H,5H2,1H3,(H,11,12);2-5H,6H2,1H3,(H,10,11)
InChIKeyZTKMABAACXRIQQ-UHFFFAOYSA-N
XLogP2.55
TPSA136.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[2-(4-methoxy-3-nitrophenyl)acetyl] 2-(4-methoxyphenyl)acetate
CID 87844336
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxy-3-nitrophenyl)ethanol;methyl 2-(4-methoxy-3-nitrophenyl)acetate
CID 167559334
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543
2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid
CID 891508
3-(4-methoxy-3-nitrophenyl)-2-sulfonylpropanoic acid
CID 87118165
N-[(Z)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126338124
2-[4-methoxy-3-(4-methoxyphenyl)phenyl]acetic acid
CID 176513640
(2R)-2-[(4-methoxy-3-nitrophenyl)methoxy]propanoic acid
CID 104875231
3-methoxy-2-[(4-methoxy-3-nitrophenyl)methyl]-3-oxopropanoic acid
CID 103973341
(4-methoxy-3-nitrophenyl)methanesulfinic acid
CID 165455240
1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one
CID 43370340
2-[(4-methoxy-3-nitrophenyl)methyl]-2-methylbutanoic acid
CID 62740100

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid?
The IUPAC name of 2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid (CID 69463616) is 2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid.
What is the SMILES notation for 2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid?
The canonical SMILES for 2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid is COc1ccc(CC(=O)O)cc1.COc1ccc(CC(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid?
The InChIKey is ZTKMABAACXRIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5.C9H10O3/c1-15-8-3-2-6(5-9(11)12)4-7(8)10(13)14;1-12-8-4-2-7(3-5-8)6-9(10)11/h2-4H,5H2,1H3,(H,11,12);2-5H,6H2,1H3,(H,10,11).
What are the key properties of 2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid?
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid has a molecular weight of 377.35 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid is sourced from PubChem (CID 69463616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).