3-[(2-chloro-6-nitrophenyl)methyl-cyclopropylamino]propanoic acid

C13H15ClN2O4 — CID 63746336

IUPAC3-[(2-chloro-6-nitrophenyl)methyl-cyclopropylamino]propanoic acid
SMILESO=C(O)CCN(Cc1c(Cl)cccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H15ClN2O4/c14-11-2-1-3-12(16(19)20)10(11)8-15(9-4-5-9)7-6-13(17)18/h1-3,9H,4-8H2,(H,17,18)
InChIKeyUSRKUFYAYNKEJV-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.69
Rot. Bonds7

About 3-[(2-chloro-6-nitrophenyl)methyl-cyclopropylamino]propanoic acid

3-[(2-chloro-6-nitrophenyl)methyl-cyclopropylamino]propanoic acid (PubChem CID 63746336) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 3-[(2-chloro-6-nitrophenyl)methyl-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-6-nitrophenyl)methyl-cyclopropylamino]propanoic acid
PubChem CID63746336
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name3-[(2-chloro-6-nitrophenyl)methyl-cyclopropylamino]propanoic acid
SMILESO=C(O)CCN(Cc1c(Cl)cccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H15ClN2O4/c14-11-2-1-3-12(16(19)20)10(11)8-15(9-4-5-9)7-6-13(17)18/h1-3,9H,4-8H2,(H,17,18)
InChIKeyUSRKUFYAYNKEJV-UHFFFAOYSA-N
XLogP2.69
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.69
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-nitrophenyl)methyl-cyclopropylamino]propanoic acid?
The IUPAC name of 3-[(2-chloro-6-nitrophenyl)methyl-cyclopropylamino]propanoic acid (CID 63746336) is 3-[(2-chloro-6-nitrophenyl)methyl-cyclopropylamino]propanoic acid.
What is the SMILES notation for 3-[(2-chloro-6-nitrophenyl)methyl-cyclopropylamino]propanoic acid?
The canonical SMILES for 3-[(2-chloro-6-nitrophenyl)methyl-cyclopropylamino]propanoic acid is O=C(O)CCN(Cc1c(Cl)cccc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 3-[(2-chloro-6-nitrophenyl)methyl-cyclopropylamino]propanoic acid?
The InChIKey is USRKUFYAYNKEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c14-11-2-1-3-12(16(19)20)10(11)8-15(9-4-5-9)7-6-13(17)18/h1-3,9H,4-8H2,(H,17,18).
What are the key properties of 3-[(2-chloro-6-nitrophenyl)methyl-cyclopropylamino]propanoic acid?
3-[(2-chloro-6-nitrophenyl)methyl-cyclopropylamino]propanoic acid has a molecular weight of 298.73 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-nitrophenyl)methyl-cyclopropylamino]propanoic acid is sourced from PubChem (CID 63746336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).