sodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;hydride;hydrate

C15H15BrNNaO4 — CID 175430044

IUPACsodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;hydride;hydrate
SMILESNc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1.O.[H-].[Na+]
InChIInChI=1S/C15H12BrNO3.Na.H2O.H/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;;;/h1-7H,8,17H2,(H,18,19);;1H2;/q;+1;;-1
InChIKeyMOWSNHKOSWKXNZ-UHFFFAOYSA-N
MW376.18 g/mol
LogP-0.82
Rot. Bonds4

About sodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;hydride;hydrate

sodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;hydride;hydrate (PubChem CID 175430044) has the molecular formula C15H15BrNNaO4 and a molecular weight of 376.18 g/mol. Its IUPAC name is sodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;hydride;hydrate.

Molecular Properties

Compound Namesodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;hydride;hydrate
PubChem CID175430044
Molecular FormulaC15H15BrNNaO4
Molecular Weight376.18 g/mol
Exact Mass375.01
IUPAC Namesodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;hydride;hydrate
SMILESNc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1.O.[H-].[Na+]
InChIInChI=1S/C15H12BrNO3.Na.H2O.H/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;;;/h1-7H,8,17H2,(H,18,19);;1H2;/q;+1;;-1
InChIKeyMOWSNHKOSWKXNZ-UHFFFAOYSA-N
XLogP-0.82
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.18
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze sodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;hydride;hydrate 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-[2-amino-3-(4-bromobenzoyl)phenyl]ethanethioic S-acid
CID 146639901
[2-amino-3-(hydroxymethyl)phenyl]-(4-bromophenyl)methanone
CID 125294611
CID 53396336
CID 53396336
[2-amino-3-(2,2-dihydroxyethyl)phenyl]-(4-bromophenyl)methanone
CID 46705399
2-[2-amino-3-(4-bromobenzoyl)phenoxy]acetic acid
CID 169224678
sodium 2-[2-amino-3-(4-iodobenzoyl)phenyl]acetate
CID 23711012
sodium 2-[2-amino-3-(4-fluorobenzoyl)phenyl]acetate
CID 23684695
2-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-(4-bromobenzoyl)phenyl]acetic acid
CID 168547572
(2-benzylphenyl)-(4-bromophenyl)methanone
CID 141365768
2-[2-amino-3-(2-chlorobenzoyl)phenyl]acetic acid
CID 13408189
2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dimethylpropanoate
CID 89155196
[5-(4-bromobenzoyl)naphthalen-1-yl]-(4-bromophenyl)methanone
CID 19777087

Frequently Asked Questions

What is the IUPAC name of sodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;hydride;hydrate?
The IUPAC name of sodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;hydride;hydrate (CID 175430044) is sodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;hydride;hydrate.
What is the SMILES notation for sodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;hydride;hydrate?
The canonical SMILES for sodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;hydride;hydrate is Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1.O.[H-].[Na+].
What is the InChIKey of sodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;hydride;hydrate?
The InChIKey is MOWSNHKOSWKXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3.Na.H2O.H/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;;;/h1-7H,8,17H2,(H,18,19);;1H2;/q;+1;;-1.
What are the key properties of sodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;hydride;hydrate?
sodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;hydride;hydrate has a molecular weight of 376.18 g/mol, XLogP of -0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;hydride;hydrate is sourced from PubChem (CID 175430044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).