2-amino-4,5-dihydroxybenzoic acid;2-amino-4,5-dimethoxybenzoic acid

C16H18N2O8 — CID 159164706

IUPAC2-amino-4,5-dihydroxybenzoic acid;2-amino-4,5-dimethoxybenzoic acid
SMILESCOc1cc(N)c(C(=O)O)cc1OC.Nc1cc(O)c(O)cc1C(=O)O
InChIInChI=1S/C9H11NO4.C7H7NO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2;8-4-2-6(10)5(9)1-3(4)7(11)12/h3-4H,10H2,1-2H3,(H,11,12);1-2,9-10H,8H2,(H,11,12)
InChIKeyKKXRRMBJOPXDBX-UHFFFAOYSA-N
MW366.33 g/mol
LogP1.36
Rot. Bonds4

About 2-amino-4,5-dihydroxybenzoic acid;2-amino-4,5-dimethoxybenzoic acid

2-amino-4,5-dihydroxybenzoic acid;2-amino-4,5-dimethoxybenzoic acid (PubChem CID 159164706) has the molecular formula C16H18N2O8 and a molecular weight of 366.33 g/mol. Its IUPAC name is 2-amino-4,5-dihydroxybenzoic acid;2-amino-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-amino-4,5-dihydroxybenzoic acid;2-amino-4,5-dimethoxybenzoic acid
PubChem CID159164706
Molecular FormulaC16H18N2O8
Molecular Weight366.33 g/mol
Exact Mass366.11
IUPAC Name2-amino-4,5-dihydroxybenzoic acid;2-amino-4,5-dimethoxybenzoic acid
SMILESCOc1cc(N)c(C(=O)O)cc1OC.Nc1cc(O)c(O)cc1C(=O)O
InChIInChI=1S/C9H11NO4.C7H7NO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2;8-4-2-6(10)5(9)1-3(4)7(11)12/h3-4H,10H2,1-2H3,(H,11,12);1-2,9-10H,8H2,(H,11,12)
InChIKeyKKXRRMBJOPXDBX-UHFFFAOYSA-N
XLogP1.36
TPSA185.56 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.33
LogP ≤ 51.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-amino-4,5-bis(trideuteriomethoxy)benzoic acid
CID 59662843
1-(2-amino-4,5-dimethoxyphenyl)ethanone;hydrobromide
CID 172866698
2-amino-4-methoxy-5-pentoxybenzoic acid
CID 43380063
2-amino-5-(2,2-difluoroethoxy)-4-methoxybenzoic acid
CID 54939430
2-amino-4-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid
CID 43380092
2-hydrazinyl-4,5-dimethoxybenzoic acid;hydrochloride
CID 170985236
2-amino-4-(cyclopropylmethoxy)-5-methoxybenzoic acid
CID 84798459
2-amino-N-hydroxy-4,5-dimethoxybenzamide
CID 11535831
methyl 2,5-diamino-4-methoxybenzoate
CID 171030789
1-(4-amino-2-hydroxy-5-methoxyphenyl)ethanone
CID 131302310
1-(2-amino-4,5-dimethoxyphenyl)propan-1-one
CID 7148511
2-amino-4-methoxy-5-pentan-2-yloxybenzoic acid
CID 107895818

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dihydroxybenzoic acid;2-amino-4,5-dimethoxybenzoic acid?
The IUPAC name of 2-amino-4,5-dihydroxybenzoic acid;2-amino-4,5-dimethoxybenzoic acid (CID 159164706) is 2-amino-4,5-dihydroxybenzoic acid;2-amino-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-amino-4,5-dihydroxybenzoic acid;2-amino-4,5-dimethoxybenzoic acid?
The canonical SMILES for 2-amino-4,5-dihydroxybenzoic acid;2-amino-4,5-dimethoxybenzoic acid is COc1cc(N)c(C(=O)O)cc1OC.Nc1cc(O)c(O)cc1C(=O)O.
What is the InChIKey of 2-amino-4,5-dihydroxybenzoic acid;2-amino-4,5-dimethoxybenzoic acid?
The InChIKey is KKXRRMBJOPXDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4.C7H7NO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2;8-4-2-6(10)5(9)1-3(4)7(11)12/h3-4H,10H2,1-2H3,(H,11,12);1-2,9-10H,8H2,(H,11,12).
What are the key properties of 2-amino-4,5-dihydroxybenzoic acid;2-amino-4,5-dimethoxybenzoic acid?
2-amino-4,5-dihydroxybenzoic acid;2-amino-4,5-dimethoxybenzoic acid has a molecular weight of 366.33 g/mol, XLogP of 1.36, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-dihydroxybenzoic acid;2-amino-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 159164706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).