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

C13H15BrN2O4 — CID 114382042

IUPAC3-[(4-bromo-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc(Br)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H15BrN2O4/c14-10-2-1-9(12(7-10)16(19)20)8-15(11-3-4-11)6-5-13(17)18/h1-2,7,11H,3-6,8H2,(H,17,18)
InChIKeyJQQJJHKUAPOITL-UHFFFAOYSA-N
MW343.18 g/mol
LogP2.80
Rot. Bonds7

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

3-[(4-bromo-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid (PubChem CID 114382042) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 3-[(4-bromo-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid
PubChem CID114382042
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name3-[(4-bromo-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc(Br)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H15BrN2O4/c14-10-2-1-9(12(7-10)16(19)20)8-15(11-3-4-11)6-5-13(17)18/h1-2,7,11H,3-6,8H2,(H,17,18)
InChIKeyJQQJJHKUAPOITL-UHFFFAOYSA-N
XLogP2.80
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 52.80
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-[(5-chloro-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid
CID 79580758
3-(5-bromo-N-cyclopropyl-2-nitroanilino)propanoic acid
CID 65341758
3-[(2-chloro-6-nitrophenyl)methyl-cyclopropylamino]propanoic acid
CID 63746336
3-[cyclopropyl-[(2,4-dihydroxyphenyl)methyl]amino]propanoic acid
CID 65054781
2-[(4-chloro-2-nitrophenyl)methyl-cyclobutylamino]ethanol
CID 102677159
2-[(4-bromo-2-nitrophenyl)methyl-prop-2-ynylamino]acetic acid
CID 114382089
3-[cyclopropyl-[(2-ethylphenyl)methyl]amino]propanoic acid
CID 65054443
3-[(2-bromophenyl)methyl-cyclopentylamino]propanoic acid
CID 119994881
methyl 2-[(4-bromo-2-nitrophenyl)methyl-methylamino]acetate
CID 114382467
3-(4-bromo-2-nitrophenyl)-2-cyclopentylpropanoic acid
CID 114382169
2-(4-bromo-N-cyclopentyl-2-nitroanilino)acetic acid
CID 60839858
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]acetic acid
CID 114380683

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid?
The IUPAC name of 3-[(4-bromo-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid (CID 114382042) is 3-[(4-bromo-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid.
What is the SMILES notation for 3-[(4-bromo-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid?
The canonical SMILES for 3-[(4-bromo-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid is O=C(O)CCN(Cc1ccc(Br)cc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 3-[(4-bromo-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid?
The InChIKey is JQQJJHKUAPOITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c14-10-2-1-9(12(7-10)16(19)20)8-15(11-3-4-11)6-5-13(17)18/h1-2,7,11H,3-6,8H2,(H,17,18).
What are the key properties of 3-[(4-bromo-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid?
3-[(4-bromo-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid has a molecular weight of 343.18 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid is sourced from PubChem (CID 114382042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).