nitro 2-amino-4,5-dimethoxybenzoate

C9H10N2O6 — CID 174871974

IUPACnitro 2-amino-4,5-dimethoxybenzoate
SMILESCOc1cc(N)c(C(=O)O[N+](=O)[O-])cc1OC
InChIInChI=1S/C9H10N2O6/c1-15-7-3-5(9(12)17-11(13)14)6(10)4-8(7)16-2/h3-4H,10H2,1-2H3
InChIKeyPXPDGKICKPRRKJ-UHFFFAOYSA-N
MW242.19 g/mol
LogP0.63
Rot. Bonds4

About nitro 2-amino-4,5-dimethoxybenzoate

nitro 2-amino-4,5-dimethoxybenzoate (PubChem CID 174871974) has the molecular formula C9H10N2O6 and a molecular weight of 242.19 g/mol. Its IUPAC name is nitro 2-amino-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namenitro 2-amino-4,5-dimethoxybenzoate
PubChem CID174871974
Molecular FormulaC9H10N2O6
Molecular Weight242.19 g/mol
Exact Mass242.05
IUPAC Namenitro 2-amino-4,5-dimethoxybenzoate
SMILESCOc1cc(N)c(C(=O)O[N+](=O)[O-])cc1OC
InChIInChI=1S/C9H10N2O6/c1-15-7-3-5(9(12)17-11(13)14)6(10)4-8(7)16-2/h3-4H,10H2,1-2H3
InChIKeyPXPDGKICKPRRKJ-UHFFFAOYSA-N
XLogP0.63
TPSA113.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze nitro 2-amino-4,5-dimethoxybenzoate 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

2-amino-N-hydroxy-4,5-dimethoxybenzamide
CID 11535831
methyl 2,5-diamino-4-methoxybenzoate
CID 171030789
sodium 4-amino-2-methoxy-5-nitrobenzoate
CID 21275767
2-amino-4-methoxy-5-nitrobenzamide
CID 131344074
1-(2-amino-4,5-dimethoxyphenyl)ethanone;hydrobromide
CID 172866698
2-amino-4,5-dimethoxy-N-methylbenzohydrazide
CID 145124941
2-amino-4,5-dihydroxybenzoic acid;2-amino-4,5-dimethoxybenzoic acid
CID 159164706
prop-2-enyl 2-amino-4,5-dimethoxybenzoate
CID 19432548
methyl 2-amino-4-methoxy-5-propan-2-yloxybenzoate
CID 84799543
1-(2-amino-4,5-dimethoxyphenyl)propan-1-one
CID 7148511
cyclobutyl 2-amino-4,5-dimethoxybenzoate
CID 62217231
methyl 2-amino-5-methoxy-4-(2-methoxyethoxy)benzoate
CID 66876535

Frequently Asked Questions

What is the IUPAC name of nitro 2-amino-4,5-dimethoxybenzoate?
The IUPAC name of nitro 2-amino-4,5-dimethoxybenzoate (CID 174871974) is nitro 2-amino-4,5-dimethoxybenzoate.
What is the SMILES notation for nitro 2-amino-4,5-dimethoxybenzoate?
The canonical SMILES for nitro 2-amino-4,5-dimethoxybenzoate is COc1cc(N)c(C(=O)O[N+](=O)[O-])cc1OC.
What is the InChIKey of nitro 2-amino-4,5-dimethoxybenzoate?
The InChIKey is PXPDGKICKPRRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O6/c1-15-7-3-5(9(12)17-11(13)14)6(10)4-8(7)16-2/h3-4H,10H2,1-2H3.
What are the key properties of nitro 2-amino-4,5-dimethoxybenzoate?
nitro 2-amino-4,5-dimethoxybenzoate has a molecular weight of 242.19 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for nitro 2-amino-4,5-dimethoxybenzoate is sourced from PubChem (CID 174871974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).