2-(3,4-dimethoxy-2-nitrophenyl)acetic acid

C10H11NO6 — CID 68912474

IUPAC2-(3,4-dimethoxy-2-nitrophenyl)acetic acid
SMILESCOc1ccc(CC(=O)O)c([N+](=O)[O-])c1OC
InChIInChI=1S/C10H11NO6/c1-16-7-4-3-6(5-8(12)13)9(11(14)15)10(7)17-2/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyJMLGEFQQHJTVPD-UHFFFAOYSA-N
MW241.20 g/mol
LogP1.24
Rot. Bonds5

About 2-(3,4-dimethoxy-2-nitrophenyl)acetic acid

2-(3,4-dimethoxy-2-nitrophenyl)acetic acid (PubChem CID 68912474) has the molecular formula C10H11NO6 and a molecular weight of 241.20 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-2-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxy-2-nitrophenyl)acetic acid
PubChem CID68912474
Molecular FormulaC10H11NO6
Molecular Weight241.20 g/mol
Exact Mass241.06
IUPAC Name2-(3,4-dimethoxy-2-nitrophenyl)acetic acid
SMILESCOc1ccc(CC(=O)O)c([N+](=O)[O-])c1OC
InChIInChI=1S/C10H11NO6/c1-16-7-4-3-6(5-8(12)13)9(11(14)15)10(7)17-2/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyJMLGEFQQHJTVPD-UHFFFAOYSA-N
XLogP1.24
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-methoxy-2-nitro-4-phenylphenyl)acetic acid
CID 70196705
2-(6-bromo-3-methoxy-2-nitrophenyl)acetic acid
CID 171007936
1-bromo-3,4-dimethoxy-2-nitrobenzene
CID 66522885
1-(3,4-dimethoxy-2-nitrophenyl)ethyl hydrogen carbonate
CID 18763577
4-[(3,4-dimethoxy-2-nitrophenyl)methoxy]butyl-trimethoxysilane
CID 89253844
4,5-dimethoxy-2,3-dinitrobenzoic acid
CID 131843904
2-(3-hydroxy-5-methoxy-4-nitrophenyl)acetic acid
CID 18188085
3-hydroxy-4-methoxy-2-nitrobenzoic acid
CID 12954168
4-methoxy-3-nitrophthalic acid
CID 22663212
2-(6-hydroxy-2-methoxy-3-nitrophenyl)acetic acid
CID 11770181
6-(hydroxymethyl)-3-methoxy-2-nitrobenzonitrile
CID 171027355
N-[(3-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]methanimine
CID 129194478

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-2-nitrophenyl)acetic acid?
The IUPAC name of 2-(3,4-dimethoxy-2-nitrophenyl)acetic acid (CID 68912474) is 2-(3,4-dimethoxy-2-nitrophenyl)acetic acid.
What is the SMILES notation for 2-(3,4-dimethoxy-2-nitrophenyl)acetic acid?
The canonical SMILES for 2-(3,4-dimethoxy-2-nitrophenyl)acetic acid is COc1ccc(CC(=O)O)c([N+](=O)[O-])c1OC.
What is the InChIKey of 2-(3,4-dimethoxy-2-nitrophenyl)acetic acid?
The InChIKey is JMLGEFQQHJTVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO6/c1-16-7-4-3-6(5-8(12)13)9(11(14)15)10(7)17-2/h3-4H,5H2,1-2H3,(H,12,13).
What are the key properties of 2-(3,4-dimethoxy-2-nitrophenyl)acetic acid?
2-(3,4-dimethoxy-2-nitrophenyl)acetic acid has a molecular weight of 241.20 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-2-nitrophenyl)acetic acid is sourced from PubChem (CID 68912474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).