3-[(5-chloro-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid

C13H15ClN2O4 — CID 79580758

IUPAC3-[(5-chloro-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid
SMILESO=C(O)CCN(Cc1cc(Cl)ccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H15ClN2O4/c14-10-1-4-12(16(19)20)9(7-10)8-15(11-2-3-11)6-5-13(17)18/h1,4,7,11H,2-3,5-6,8H2,(H,17,18)
InChIKeyAHTWNGJBSGFFFP-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.69
Rot. Bonds7

About 3-[(5-chloro-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid

3-[(5-chloro-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid (PubChem CID 79580758) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 3-[(5-chloro-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid
PubChem CID79580758
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name3-[(5-chloro-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid
SMILESO=C(O)CCN(Cc1cc(Cl)ccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H15ClN2O4/c14-10-1-4-12(16(19)20)9(7-10)8-15(11-2-3-11)6-5-13(17)18/h1,4,7,11H,2-3,5-6,8H2,(H,17,18)
InChIKeyAHTWNGJBSGFFFP-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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Related Compounds

2-[(5-chloro-2-nitrophenyl)methyl-cyclopentylamino]ethanol
CID 79580074
3-[(4-bromo-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid
CID 114382042
3-[(5-chloro-2-methoxyphenyl)methyl-cyclopropylamino]propanoic acid
CID 54925840
3-[(2-chloro-6-nitrophenyl)methyl-cyclopropylamino]propanoic acid
CID 63746336
2-[(4-chloro-2-nitrophenyl)methyl-cyclobutylamino]ethanol
CID 102677159
N-[(5-chloro-2-nitrophenyl)methyl]-N-ethylpiperidin-4-amine
CID 79579986
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid
CID 79580061
3-[(5-chloro-1H-indol-2-yl)methyl-cyclopropylamino]propanoic acid
CID 166288620
2-[(5-chloro-2-nitrophenyl)methylamino]-2-cyclopropylacetic acid
CID 79580843
2-[(2-bromo-5-chlorophenyl)methyl-cyclopropylamino]acetic acid
CID 66156694
3-[cyclopropyl-[(2,4-dihydroxyphenyl)methyl]amino]propanoic acid
CID 65054781
3-[cyclopropyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
CID 60844176

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid?
The IUPAC name of 3-[(5-chloro-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid (CID 79580758) is 3-[(5-chloro-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid.
What is the SMILES notation for 3-[(5-chloro-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid?
The canonical SMILES for 3-[(5-chloro-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid is O=C(O)CCN(Cc1cc(Cl)ccc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 3-[(5-chloro-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid?
The InChIKey is AHTWNGJBSGFFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c14-10-1-4-12(16(19)20)9(7-10)8-15(11-2-3-11)6-5-13(17)18/h1,4,7,11H,2-3,5-6,8H2,(H,17,18).
What are the key properties of 3-[(5-chloro-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid?
3-[(5-chloro-2-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-[(5-chloro-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid is sourced from PubChem (CID 79580758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).