2-[3-[(4-amino-3-bromobenzoyl)amino]phenyl]acetic acid

C15H13BrN2O3 — CID 65350471

IUPAC2-[3-[(4-amino-3-bromobenzoyl)amino]phenyl]acetic acid
SMILESNc1ccc(C(=O)Nc2cccc(CC(=O)O)c2)cc1Br
InChIInChI=1S/C15H13BrN2O3/c16-12-8-10(4-5-13(12)17)15(21)18-11-3-1-2-9(6-11)7-14(19)20/h1-6,8H,7,17H2,(H,18,21)(H,19,20)
InChIKeyYITPWGRQBARGPQ-UHFFFAOYSA-N
MW349.18 g/mol
LogP2.91
Rot. Bonds4

About 2-[3-[(4-amino-3-bromobenzoyl)amino]phenyl]acetic acid

2-[3-[(4-amino-3-bromobenzoyl)amino]phenyl]acetic acid (PubChem CID 65350471) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is 2-[3-[(4-amino-3-bromobenzoyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-amino-3-bromobenzoyl)amino]phenyl]acetic acid
PubChem CID65350471
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Name2-[3-[(4-amino-3-bromobenzoyl)amino]phenyl]acetic acid
SMILESNc1ccc(C(=O)Nc2cccc(CC(=O)O)c2)cc1Br
InChIInChI=1S/C15H13BrN2O3/c16-12-8-10(4-5-13(12)17)15(21)18-11-3-1-2-9(6-11)7-14(19)20/h1-6,8H,7,17H2,(H,18,21)(H,19,20)
InChIKeyYITPWGRQBARGPQ-UHFFFAOYSA-N
XLogP2.91
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(3-iodobenzoyl)amino]phenyl]acetic acid
CID 65346308
3-amino-4-bromo-N-(3-ethylphenyl)benzamide
CID 61090789
3,4-diamino-N-[3-(2-cyclopropylidene-2-hydroxyethyl)phenyl]benzamide;ethane
CID 143165667
N-[3-(aminomethyl)phenyl]-3-bromo-4-fluorobenzamide
CID 103804951
N-(4-amino-3-bromophenyl)-3-hydroxybenzamide
CID 82861483
2-[3-[(3-methanehydrazonoylbenzoyl)amino]phenyl]acetic acid
CID 70209280
N-(4-amino-3-bromophenyl)-3-iodobenzamide
CID 82861642
2-[3-(1H-pyrazole-4-carbonylamino)phenyl]acetic acid
CID 65345747
2-[3-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]acetic acid
CID 107729404
N-[3-(aminomethyl)phenyl]-4-bromo-3-fluorobenzamide
CID 63254166
2-[3-[[3-(phenylsulfamoyl)benzoyl]amino]phenyl]acetic acid
CID 142738812
3-amino-4-bromo-N-(3-bromophenyl)benzamide
CID 61091693

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-amino-3-bromobenzoyl)amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[(4-amino-3-bromobenzoyl)amino]phenyl]acetic acid (CID 65350471) is 2-[3-[(4-amino-3-bromobenzoyl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(4-amino-3-bromobenzoyl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(4-amino-3-bromobenzoyl)amino]phenyl]acetic acid is Nc1ccc(C(=O)Nc2cccc(CC(=O)O)c2)cc1Br.
What is the InChIKey of 2-[3-[(4-amino-3-bromobenzoyl)amino]phenyl]acetic acid?
The InChIKey is YITPWGRQBARGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c16-12-8-10(4-5-13(12)17)15(21)18-11-3-1-2-9(6-11)7-14(19)20/h1-6,8H,7,17H2,(H,18,21)(H,19,20).
What are the key properties of 2-[3-[(4-amino-3-bromobenzoyl)amino]phenyl]acetic acid?
2-[3-[(4-amino-3-bromobenzoyl)amino]phenyl]acetic acid has a molecular weight of 349.18 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-amino-3-bromobenzoyl)amino]phenyl]acetic acid is sourced from PubChem (CID 65350471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).