2-(4-bromo-2-cyanoanilino)-3-methoxypropanoic acid

C11H11BrN2O3 — CID 114890227

IUPAC2-(4-bromo-2-cyanoanilino)-3-methoxypropanoic acid
SMILESCOCC(Nc1ccc(Br)cc1C#N)C(=O)O
InChIInChI=1S/C11H11BrN2O3/c1-17-6-10(11(15)16)14-9-3-2-8(12)4-7(9)5-13/h2-4,10,14H,6H2,1H3,(H,15,16)
InChIKeyDXYHQEBIRYDRPP-UHFFFAOYSA-N
MW299.12 g/mol
LogP1.83
Rot. Bonds5

About 2-(4-bromo-2-cyanoanilino)-3-methoxypropanoic acid

2-(4-bromo-2-cyanoanilino)-3-methoxypropanoic acid (PubChem CID 114890227) has the molecular formula C11H11BrN2O3 and a molecular weight of 299.12 g/mol. Its IUPAC name is 2-(4-bromo-2-cyanoanilino)-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(4-bromo-2-cyanoanilino)-3-methoxypropanoic acid
PubChem CID114890227
Molecular FormulaC11H11BrN2O3
Molecular Weight299.12 g/mol
Exact Mass298.00
IUPAC Name2-(4-bromo-2-cyanoanilino)-3-methoxypropanoic acid
SMILESCOCC(Nc1ccc(Br)cc1C#N)C(=O)O
InChIInChI=1S/C11H11BrN2O3/c1-17-6-10(11(15)16)14-9-3-2-8(12)4-7(9)5-13/h2-4,10,14H,6H2,1H3,(H,15,16)
InChIKeyDXYHQEBIRYDRPP-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

2-(4-bromo-2-chloroanilino)-3-methoxypropanoic acid
CID 103237265
2-(4-bromo-2-cyanoanilino)propanoic acid
CID 82708154
2-(5-bromo-2-carbamoylanilino)-3-methoxypropanoic acid
CID 114901138
4-(4-bromo-2-cyanoanilino)-2-methylbutanoic acid
CID 114890222
3-amino-N-(4-bromo-2-cyanophenyl)-2-methoxypropanamide
CID 106113476
5-bromo-2-[[(3S)-3-hydroxy-4-methoxybutyl]amino]benzonitrile
CID 97350234
5-bromo-2-[[(3R)-3-hydroxy-4-methoxybutyl]amino]benzonitrile
CID 97350233
(2R)-4-amino-2-[(4-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107828653
2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid
CID 81078330
4-amino-2-[(4-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
CID 82698190
2-(5-bromo-2-cyanoanilino)hexanoic acid
CID 114900891
2-(4-bromo-2,3-dichloroanilino)-3-methoxypropanoic acid
CID 107791298

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-cyanoanilino)-3-methoxypropanoic acid?
The IUPAC name of 2-(4-bromo-2-cyanoanilino)-3-methoxypropanoic acid (CID 114890227) is 2-(4-bromo-2-cyanoanilino)-3-methoxypropanoic acid.
What is the SMILES notation for 2-(4-bromo-2-cyanoanilino)-3-methoxypropanoic acid?
The canonical SMILES for 2-(4-bromo-2-cyanoanilino)-3-methoxypropanoic acid is COCC(Nc1ccc(Br)cc1C#N)C(=O)O.
What is the InChIKey of 2-(4-bromo-2-cyanoanilino)-3-methoxypropanoic acid?
The InChIKey is DXYHQEBIRYDRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O3/c1-17-6-10(11(15)16)14-9-3-2-8(12)4-7(9)5-13/h2-4,10,14H,6H2,1H3,(H,15,16).
What are the key properties of 2-(4-bromo-2-cyanoanilino)-3-methoxypropanoic acid?
2-(4-bromo-2-cyanoanilino)-3-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 2-(4-bromo-2-cyanoanilino)-3-methoxypropanoic acid is sourced from PubChem (CID 114890227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).