4-amino-3,5-dibromobenzoic acid;4-amino-2-hydroxybenzoic acid;pyridine-4-carbohydrazide

C20H19Br2N5O6 — CID 68611761

IUPAC4-amino-3,5-dibromobenzoic acid;4-amino-2-hydroxybenzoic acid;pyridine-4-carbohydrazide
SMILESNNC(=O)c1ccncc1.Nc1c(Br)cc(C(=O)O)cc1Br.Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C7H5Br2NO2.C7H7NO3.C6H7N3O/c8-4-1-3(7(11)12)2-5(9)6(4)10;8-4-1-2-5(7(10)11)6(9)3-4;7-9-6(10)5-1-3-8-4-2-5/h1-2H,10H2,(H,11,12);1-3,9H,8H2,(H,10,11);1-4H,7H2,(H,9,10)
InChIKeyPZZSUNOWLYPWFD-UHFFFAOYSA-N
MW585.21 g/mol
LogP2.85
Rot. Bonds3

About 4-amino-3,5-dibromobenzoic acid;4-amino-2-hydroxybenzoic acid;pyridine-4-carbohydrazide

4-amino-3,5-dibromobenzoic acid;4-amino-2-hydroxybenzoic acid;pyridine-4-carbohydrazide (PubChem CID 68611761) has the molecular formula C20H19Br2N5O6 and a molecular weight of 585.21 g/mol. Its IUPAC name is 4-amino-3,5-dibromobenzoic acid;4-amino-2-hydroxybenzoic acid;pyridine-4-carbohydrazide.

Molecular Properties

Compound Name4-amino-3,5-dibromobenzoic acid;4-amino-2-hydroxybenzoic acid;pyridine-4-carbohydrazide
PubChem CID68611761
Molecular FormulaC20H19Br2N5O6
Molecular Weight585.21 g/mol
Exact Mass582.97
IUPAC Name4-amino-3,5-dibromobenzoic acid;4-amino-2-hydroxybenzoic acid;pyridine-4-carbohydrazide
SMILESNNC(=O)c1ccncc1.Nc1c(Br)cc(C(=O)O)cc1Br.Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C7H5Br2NO2.C7H7NO3.C6H7N3O/c8-4-1-3(7(11)12)2-5(9)6(4)10;8-4-1-2-5(7(10)11)6(9)3-4;7-9-6(10)5-1-3-8-4-2-5/h1-2H,10H2,(H,11,12);1-3,9H,8H2,(H,10,11);1-4H,7H2,(H,9,10)
InChIKeyPZZSUNOWLYPWFD-UHFFFAOYSA-N
XLogP2.85
TPSA214.88 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.21
LogP ≤ 52.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5-dibromobenzoic acid;4-amino-2-hydroxybenzoic acid;pyridine-4-carbohydrazide?
The IUPAC name of 4-amino-3,5-dibromobenzoic acid;4-amino-2-hydroxybenzoic acid;pyridine-4-carbohydrazide (CID 68611761) is 4-amino-3,5-dibromobenzoic acid;4-amino-2-hydroxybenzoic acid;pyridine-4-carbohydrazide.
What is the SMILES notation for 4-amino-3,5-dibromobenzoic acid;4-amino-2-hydroxybenzoic acid;pyridine-4-carbohydrazide?
The canonical SMILES for 4-amino-3,5-dibromobenzoic acid;4-amino-2-hydroxybenzoic acid;pyridine-4-carbohydrazide is NNC(=O)c1ccncc1.Nc1c(Br)cc(C(=O)O)cc1Br.Nc1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 4-amino-3,5-dibromobenzoic acid;4-amino-2-hydroxybenzoic acid;pyridine-4-carbohydrazide?
The InChIKey is PZZSUNOWLYPWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Br2NO2.C7H7NO3.C6H7N3O/c8-4-1-3(7(11)12)2-5(9)6(4)10;8-4-1-2-5(7(10)11)6(9)3-4;7-9-6(10)5-1-3-8-4-2-5/h1-2H,10H2,(H,11,12);1-3,9H,8H2,(H,10,11);1-4H,7H2,(H,9,10).
What are the key properties of 4-amino-3,5-dibromobenzoic acid;4-amino-2-hydroxybenzoic acid;pyridine-4-carbohydrazide?
4-amino-3,5-dibromobenzoic acid;4-amino-2-hydroxybenzoic acid;pyridine-4-carbohydrazide has a molecular weight of 585.21 g/mol, XLogP of 2.85, 3 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5-dibromobenzoic acid;4-amino-2-hydroxybenzoic acid;pyridine-4-carbohydrazide is sourced from PubChem (CID 68611761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).