lithium;alumane;2-amino-5-bromo-4-chlorobenzoic acid;(2-amino-5-bromo-4-chlorophenyl)methanol;hydride

C14H16AlBr2Cl2LiN2O3 — CID 158252681

IUPAClithium;alumane;2-amino-5-bromo-4-chlorobenzoic acid;(2-amino-5-bromo-4-chlorophenyl)methanol;hydride
SMILESNc1cc(Cl)c(Br)cc1C(=O)O.Nc1cc(Cl)c(Br)cc1CO.[AlH3].[H-].[Li+]
InChIInChI=1S/C7H5BrClNO2.C7H7BrClNO.Al.Li.4H/c8-4-1-3(7(11)12)6(10)2-5(4)9;8-5-1-4(3-11)7(10)2-6(5)9;;;;;;/h1-2H,10H2,(H,11,12);1-2,11H,3,10H2;;;;;;/q;;;+1;;;;-1
InChIKeyBRZRQMNQAZPYEM-UHFFFAOYSA-N
MW524.93 g/mol
LogP0.49
Rot. Bonds2

About lithium;alumane;2-amino-5-bromo-4-chlorobenzoic acid;(2-amino-5-bromo-4-chlorophenyl)methanol;hydride

lithium;alumane;2-amino-5-bromo-4-chlorobenzoic acid;(2-amino-5-bromo-4-chlorophenyl)methanol;hydride (PubChem CID 158252681) has the molecular formula C14H16AlBr2Cl2LiN2O3 and a molecular weight of 524.93 g/mol. Its IUPAC name is lithium;alumane;2-amino-5-bromo-4-chlorobenzoic acid;(2-amino-5-bromo-4-chlorophenyl)methanol;hydride.

Molecular Properties

Compound Namelithium;alumane;2-amino-5-bromo-4-chlorobenzoic acid;(2-amino-5-bromo-4-chlorophenyl)methanol;hydride
PubChem CID158252681
Molecular FormulaC14H16AlBr2Cl2LiN2O3
Molecular Weight524.93 g/mol
Exact Mass521.89
IUPAC Namelithium;alumane;2-amino-5-bromo-4-chlorobenzoic acid;(2-amino-5-bromo-4-chlorophenyl)methanol;hydride
SMILESNc1cc(Cl)c(Br)cc1C(=O)O.Nc1cc(Cl)c(Br)cc1CO.[AlH3].[H-].[Li+]
InChIInChI=1S/C7H5BrClNO2.C7H7BrClNO.Al.Li.4H/c8-4-1-3(7(11)12)6(10)2-5(4)9;8-5-1-4(3-11)7(10)2-6(5)9;;;;;;/h1-2H,10H2,(H,11,12);1-2,11H,3,10H2;;;;;;/q;;;+1;;;;-1
InChIKeyBRZRQMNQAZPYEM-UHFFFAOYSA-N
XLogP0.49
TPSA109.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.93
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze lithium;alumane;2-amino-5-bromo-4-chlorobenzoic acid;(2-amino-5-bromo-4-chlorophenyl)methanol;hydride with MolForge

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Related Compounds

2-amino-5-bromo-4-(hydroxymethyl)benzoic acid
CID 142181531
2-amino-4-bromo-5-chlorobenzoic acid;oxocopper
CID 159753052
2,5-dibromo-4-chlorobenzoic acid
CID 118497106
(2-amino-4,5-dibromophenyl)methanol
CID 90154017
5-bromo-2-(4-bromo-2-carboxy-5-chlorophenyl)-4-chlorobenzoic acid
CID 142721146
5-bromo-4-chloro-2-ethylaniline
CID 123680032
1-(2-amino-4-bromo-5-chlorophenyl)-2-bromoethanone
CID 171011811
2-amino-5-(4-bromo-2,5-dichlorophenoxy)-4-fluorobenzoic acid
CID 107659952
2-amino-5-chloro-4-sulfamoylbenzoic acid
CID 163729654
2-amino-5-bromo-4-fluorobenzoic acid;hydrochloride
CID 146196960
(2-bromo-4,5-dichlorophenyl)methanol
CID 68615356
4-bromo-5-chloro-2-sulfanylbenzoic acid;hydrochloride
CID 159562776

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;2-amino-5-bromo-4-chlorobenzoic acid;(2-amino-5-bromo-4-chlorophenyl)methanol;hydride?
The IUPAC name of lithium;alumane;2-amino-5-bromo-4-chlorobenzoic acid;(2-amino-5-bromo-4-chlorophenyl)methanol;hydride (CID 158252681) is lithium;alumane;2-amino-5-bromo-4-chlorobenzoic acid;(2-amino-5-bromo-4-chlorophenyl)methanol;hydride.
What is the SMILES notation for lithium;alumane;2-amino-5-bromo-4-chlorobenzoic acid;(2-amino-5-bromo-4-chlorophenyl)methanol;hydride?
The canonical SMILES for lithium;alumane;2-amino-5-bromo-4-chlorobenzoic acid;(2-amino-5-bromo-4-chlorophenyl)methanol;hydride is Nc1cc(Cl)c(Br)cc1C(=O)O.Nc1cc(Cl)c(Br)cc1CO.[AlH3].[H-].[Li+].
What is the InChIKey of lithium;alumane;2-amino-5-bromo-4-chlorobenzoic acid;(2-amino-5-bromo-4-chlorophenyl)methanol;hydride?
The InChIKey is BRZRQMNQAZPYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClNO2.C7H7BrClNO.Al.Li.4H/c8-4-1-3(7(11)12)6(10)2-5(4)9;8-5-1-4(3-11)7(10)2-6(5)9;;;;;;/h1-2H,10H2,(H,11,12);1-2,11H,3,10H2;;;;;;/q;;;+1;;;;-1.
What are the key properties of lithium;alumane;2-amino-5-bromo-4-chlorobenzoic acid;(2-amino-5-bromo-4-chlorophenyl)methanol;hydride?
lithium;alumane;2-amino-5-bromo-4-chlorobenzoic acid;(2-amino-5-bromo-4-chlorophenyl)methanol;hydride has a molecular weight of 524.93 g/mol, XLogP of 0.49, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;alumane;2-amino-5-bromo-4-chlorobenzoic acid;(2-amino-5-bromo-4-chlorophenyl)methanol;hydride is sourced from PubChem (CID 158252681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).