2-[(4-bromo-3-ethylphenyl)methylimino]propanoic acid

C12H14BrNO2 — CID 157461031

IUPAC2-[(4-bromo-3-ethylphenyl)methylimino]propanoic acid
SMILESCCc1cc(C/N=C(\C)C(=O)O)ccc1Br
InChIInChI=1S/C12H14BrNO2/c1-3-10-6-9(4-5-11(10)13)7-14-8(2)12(15)16/h4-6H,3,7H2,1-2H3,(H,15,16)/b14-8+
InChIKeyJAYOPNIAZLURMD-RIYZIHGNSA-N
MW284.15 g/mol
LogP3.06
Rot. Bonds4

About 2-[(4-bromo-3-ethylphenyl)methylimino]propanoic acid

2-[(4-bromo-3-ethylphenyl)methylimino]propanoic acid (PubChem CID 157461031) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 2-[(4-bromo-3-ethylphenyl)methylimino]propanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-ethylphenyl)methylimino]propanoic acid
PubChem CID157461031
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name2-[(4-bromo-3-ethylphenyl)methylimino]propanoic acid
SMILESCCc1cc(C/N=C(\C)C(=O)O)ccc1Br
InChIInChI=1S/C12H14BrNO2/c1-3-10-6-9(4-5-11(10)13)7-14-8(2)12(15)16/h4-6H,3,7H2,1-2H3,(H,15,16)/b14-8+
InChIKeyJAYOPNIAZLURMD-RIYZIHGNSA-N
XLogP3.06
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 83988474
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CID 14207512
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CID 163292027
1-bromo-2-ethyl-4-methylbenzene;ethane
CID 153401137
1-bromo-2-ethyl-4-methylsulfinylbenzene
CID 123256476
3-[4-bromo-3-(hydroxymethyl)phenyl]propanoic acid
CID 134622122
4-bromo-5-ethylphthalic acid
CID 91027917
2-(2-bromo-5-hydroxyphenyl)acetic acid
CID 57257821
1-[4-bromo-3-(hydroxymethyl)phenyl]ethanone
CID 118573514
3-bromo-4-(4-bromo-3-fluorophenyl)butan-2-one
CID 65436244
1-(4-bromo-3-sulfanylphenyl)propan-2-one
CID 118835962
4-bromo-3-(carboxymethyl)benzoic acid
CID 91882195

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-ethylphenyl)methylimino]propanoic acid?
The IUPAC name of 2-[(4-bromo-3-ethylphenyl)methylimino]propanoic acid (CID 157461031) is 2-[(4-bromo-3-ethylphenyl)methylimino]propanoic acid.
What is the SMILES notation for 2-[(4-bromo-3-ethylphenyl)methylimino]propanoic acid?
The canonical SMILES for 2-[(4-bromo-3-ethylphenyl)methylimino]propanoic acid is CCc1cc(C/N=C(\C)C(=O)O)ccc1Br.
What is the InChIKey of 2-[(4-bromo-3-ethylphenyl)methylimino]propanoic acid?
The InChIKey is JAYOPNIAZLURMD-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-3-10-6-9(4-5-11(10)13)7-14-8(2)12(15)16/h4-6H,3,7H2,1-2H3,(H,15,16)/b14-8+.
What are the key properties of 2-[(4-bromo-3-ethylphenyl)methylimino]propanoic acid?
2-[(4-bromo-3-ethylphenyl)methylimino]propanoic acid has a molecular weight of 284.15 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-ethylphenyl)methylimino]propanoic acid is sourced from PubChem (CID 157461031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).