3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid

C11H13BrN2O4 — CID 60986663

IUPAC3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H13BrN2O4/c1-13(5-4-11(15)16)7-8-2-3-9(14(17)18)6-10(8)12/h2-3,6H,4-5,7H2,1H3,(H,15,16)
InChIKeyVUWUKZITFXGWFA-UHFFFAOYSA-N
MW317.14 g/mol
LogP2.26
Rot. Bonds6

About 3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid

3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid (PubChem CID 60986663) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is 3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid
PubChem CID60986663
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H13BrN2O4/c1-13(5-4-11(15)16)7-8-2-3-9(14(17)18)6-10(8)12/h2-3,6H,4-5,7H2,1H3,(H,15,16)
InChIKeyVUWUKZITFXGWFA-UHFFFAOYSA-N
XLogP2.26
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-bromo-4-nitrophenyl)carbamoyl-methylamino]propanoic acid
CID 107810910
methyl 3-[(2-bromo-4-nitrophenyl)methyl-ethylamino]propanoate
CID 62025827
3-[methyl-[(5-nitro-2-propan-2-yloxyphenyl)methyl]amino]propanoic acid;hydrochloride
CID 119911556
4-[(2-bromo-4-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236437
2-[(2-bromo-4-nitrophenyl)methylamino]-N,N-dimethylpropanamide
CID 61464382
2-[(2-bromo-4-nitrophenyl)methyl]pentanoic acid
CID 61130078
3-[(4-carbamoyl-2-nitrophenyl)methyl-methylamino]propanoic acid
CID 60986908
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
3-(2-bromo-5-nitroanilino)propanoic acid
CID 82316599
3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanoic acid
CID 82136255
N-(2-aminoethyl)-2-(2-bromo-4-nitrophenyl)acetamide
CID 119383346
dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate
CID 103972427

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid?
The IUPAC name of 3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid (CID 60986663) is 3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid is CN(CCC(=O)O)Cc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid?
The InChIKey is VUWUKZITFXGWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c1-13(5-4-11(15)16)7-8-2-3-9(14(17)18)6-10(8)12/h2-3,6H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid?
3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid has a molecular weight of 317.14 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 60986663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).