2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid

C10H12N2O6 — CID 53419103

IUPAC2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid
SMILESCOc1cc(C(N)C(=O)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C10H12N2O6/c1-17-7-3-5(9(11)10(13)14)6(12(15)16)4-8(7)18-2/h3-4,9H,11H2,1-2H3,(H,13,14)
InChIKeySCJSOFHQWFRHDI-UHFFFAOYSA-N
MW256.21 g/mol
LogP0.70
Rot. Bonds5

About 2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid

2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid (PubChem CID 53419103) has the molecular formula C10H12N2O6 and a molecular weight of 256.21 g/mol. Its IUPAC name is 2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid
PubChem CID53419103
Molecular FormulaC10H12N2O6
Molecular Weight256.21 g/mol
Exact Mass256.07
IUPAC Name2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid
SMILESCOc1cc(C(N)C(=O)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C10H12N2O6/c1-17-7-3-5(9(11)10(13)14)6(12(15)16)4-8(7)18-2/h3-4,9H,11H2,1-2H3,(H,13,14)
InChIKeySCJSOFHQWFRHDI-UHFFFAOYSA-N
XLogP0.70
TPSA124.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 50.70
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

(2S)-2-amino-2-(5-hydroxy-4-methoxy-2-nitrophenyl)acetic acid
CID 66512712
3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid
CID 53417364
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine
CID 83007806
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
(2S)-2-amino-2-(4,5-difluoro-2-nitrophenyl)acetic acid
CID 66512904
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol
CID 83008421
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine
CID 171213477
(4,5-dimethoxy-2-nitrophenyl)-(4-methoxyphenyl)methanol
CID 4598455
2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile
CID 171371576
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311935
1-(4,5-dimethoxy-2-nitrophenyl)-N-methylethanamine
CID 143593271

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid?
The IUPAC name of 2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid (CID 53419103) is 2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid.
What is the SMILES notation for 2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid?
The canonical SMILES for 2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid is COc1cc(C(N)C(=O)O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid?
The InChIKey is SCJSOFHQWFRHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O6/c1-17-7-3-5(9(11)10(13)14)6(12(15)16)4-8(7)18-2/h3-4,9H,11H2,1-2H3,(H,13,14).
What are the key properties of 2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid?
2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid has a molecular weight of 256.21 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid is sourced from PubChem (CID 53419103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).