3-(3-bromo-2-cyanoanilino)-2-methoxypropanoic acid

C11H11BrN2O3 — CID 106108553

IUPAC3-(3-bromo-2-cyanoanilino)-2-methoxypropanoic acid
SMILESCOC(CNc1cccc(Br)c1C#N)C(=O)O
InChIInChI=1S/C11H11BrN2O3/c1-17-10(11(15)16)6-14-9-4-2-3-8(12)7(9)5-13/h2-4,10,14H,6H2,1H3,(H,15,16)
InChIKeyMBUGJOAUWKDYDV-UHFFFAOYSA-N
MW299.12 g/mol
LogP1.83
Rot. Bonds5

About 3-(3-bromo-2-cyanoanilino)-2-methoxypropanoic acid

3-(3-bromo-2-cyanoanilino)-2-methoxypropanoic acid (PubChem CID 106108553) has the molecular formula C11H11BrN2O3 and a molecular weight of 299.12 g/mol. Its IUPAC name is 3-(3-bromo-2-cyanoanilino)-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-(3-bromo-2-cyanoanilino)-2-methoxypropanoic acid
PubChem CID106108553
Molecular FormulaC11H11BrN2O3
Molecular Weight299.12 g/mol
Exact Mass298.00
IUPAC Name3-(3-bromo-2-cyanoanilino)-2-methoxypropanoic acid
SMILESCOC(CNc1cccc(Br)c1C#N)C(=O)O
InChIInChI=1S/C11H11BrN2O3/c1-17-10(11(15)16)6-14-9-4-2-3-8(12)7(9)5-13/h2-4,10,14H,6H2,1H3,(H,15,16)
InChIKeyMBUGJOAUWKDYDV-UHFFFAOYSA-N
XLogP1.83
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-cyano-3-fluoroanilino)-2-methoxypropanoic acid
CID 106108357
ethyl 2-(3-bromo-2-cyanoanilino)acetate
CID 114880656
2-bromo-6-[(2-hydroxy-4-methylpentyl)amino]benzonitrile
CID 107153383
3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-2-methoxypropanoic acid
CID 106108640
2-bromo-6-(3-hydroxybutylamino)benzonitrile
CID 114881117
3-(3-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid
CID 114880360
4-[(3-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 104982744
3-[(3-cyano-4-methyl-2-pyridinyl)amino]-2-methoxypropanoic acid
CID 106108497
4-(3-bromo-2-cyanoanilino)butanamide
CID 114880659
2-bromo-6-(2-pyrrolidin-1-ylpropylamino)benzonitrile
CID 114881241
2-bromo-6-(3-hydroxypentylamino)benzonitrile
CID 114881411
1-[(3-bromo-2-cyanoanilino)methyl]cyclopentane-1-carboxylic acid
CID 114880319

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-cyanoanilino)-2-methoxypropanoic acid?
The IUPAC name of 3-(3-bromo-2-cyanoanilino)-2-methoxypropanoic acid (CID 106108553) is 3-(3-bromo-2-cyanoanilino)-2-methoxypropanoic acid.
What is the SMILES notation for 3-(3-bromo-2-cyanoanilino)-2-methoxypropanoic acid?
The canonical SMILES for 3-(3-bromo-2-cyanoanilino)-2-methoxypropanoic acid is COC(CNc1cccc(Br)c1C#N)C(=O)O.
What is the InChIKey of 3-(3-bromo-2-cyanoanilino)-2-methoxypropanoic acid?
The InChIKey is MBUGJOAUWKDYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O3/c1-17-10(11(15)16)6-14-9-4-2-3-8(12)7(9)5-13/h2-4,10,14H,6H2,1H3,(H,15,16).
What are the key properties of 3-(3-bromo-2-cyanoanilino)-2-methoxypropanoic acid?
3-(3-bromo-2-cyanoanilino)-2-methoxypropanoic acid has a molecular weight of 299.12 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-cyanoanilino)-2-methoxypropanoic acid is sourced from PubChem (CID 106108553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).