2-[4-[(2-bromo-3-pyridinyl)methylideneamino]phenyl]acetic acid

C14H11BrN2O2 — CID 54597323

IUPAC2-[4-[(2-bromo-3-pyridinyl)methylideneamino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(/N=C/c2cccnc2Br)cc1
InChIInChI=1S/C14H11BrN2O2/c15-14-11(2-1-7-16-14)9-17-12-5-3-10(4-6-12)8-13(18)19/h1-7,9H,8H2,(H,18,19)/b17-9+
InChIKeyZFXRFLWWUHDMIY-RQZCQDPDSA-N
MW319.16 g/mol
LogP3.22
Rot. Bonds4

About 2-[4-[(2-bromo-3-pyridinyl)methylideneamino]phenyl]acetic acid

2-[4-[(2-bromo-3-pyridinyl)methylideneamino]phenyl]acetic acid (PubChem CID 54597323) has the molecular formula C14H11BrN2O2 and a molecular weight of 319.16 g/mol. Its IUPAC name is 2-[4-[(2-bromo-3-pyridinyl)methylideneamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-bromo-3-pyridinyl)methylideneamino]phenyl]acetic acid
PubChem CID54597323
Molecular FormulaC14H11BrN2O2
Molecular Weight319.16 g/mol
Exact Mass318.00
IUPAC Name2-[4-[(2-bromo-3-pyridinyl)methylideneamino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(/N=C/c2cccnc2Br)cc1
InChIInChI=1S/C14H11BrN2O2/c15-14-11(2-1-7-16-14)9-17-12-5-3-10(4-6-12)8-13(18)19/h1-7,9H,8H2,(H,18,19)/b17-9+
InChIKeyZFXRFLWWUHDMIY-RQZCQDPDSA-N
XLogP3.22
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Acetic acid, (p-(1-pyrrolyl)phenyl)-
CID 30923
3-Pyridinebutanoic acid
CID 114
8-Phenyl-8-pyridin-3-yl-oct-7-enoic acid
CID 13417259
(E)-8-phenyl-8-pyridin-3-yloct-7-enoic acid
CID 13417260
12-Phenyl-12-pyridin-3-yl-dodec-11-enoic acid
CID 13417266
(E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid
CID 13417267
2-Phenyl-4-pyridin-2-ylbutanoic acid
CID 238363
10-Phenyl-10-pyridin-3-yl-dec-9-enoic acid
CID 13417262
(E)-10-phenyl-10-pyridin-3-yldec-9-enoic acid
CID 13417263
11-Phenyl-11-pyridin-3-yl-undec-10-enoic acid
CID 13417264
(E)-11-phenyl-11-pyridin-3-ylundec-10-enoic acid
CID 13417265
7-(2-Bromo-phenyl)-7-pyridin-3-yl-hept-6-enoic acid
CID 13417273

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-bromo-3-pyridinyl)methylideneamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(2-bromo-3-pyridinyl)methylideneamino]phenyl]acetic acid (CID 54597323) is 2-[4-[(2-bromo-3-pyridinyl)methylideneamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2-bromo-3-pyridinyl)methylideneamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(2-bromo-3-pyridinyl)methylideneamino]phenyl]acetic acid is O=C(O)Cc1ccc(/N=C/c2cccnc2Br)cc1.
What is the InChIKey of 2-[4-[(2-bromo-3-pyridinyl)methylideneamino]phenyl]acetic acid?
The InChIKey is ZFXRFLWWUHDMIY-RQZCQDPDSA-N. The full InChI is InChI=1S/C14H11BrN2O2/c15-14-11(2-1-7-16-14)9-17-12-5-3-10(4-6-12)8-13(18)19/h1-7,9H,8H2,(H,18,19)/b17-9+.
What are the key properties of 2-[4-[(2-bromo-3-pyridinyl)methylideneamino]phenyl]acetic acid?
2-[4-[(2-bromo-3-pyridinyl)methylideneamino]phenyl]acetic acid has a molecular weight of 319.16 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-bromo-3-pyridinyl)methylideneamino]phenyl]acetic acid is sourced from PubChem (CID 54597323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).