3-(2-chloro-6-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid

C13H15ClN2O5 — CID 107718559

IUPAC3-(2-chloro-6-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid
SMILESCC(COc1c(Cl)cccc1[N+](=O)[O-])(NC1CC1)C(=O)O
InChIInChI=1S/C13H15ClN2O5/c1-13(12(17)18,15-8-5-6-8)7-21-11-9(14)3-2-4-10(11)16(19)20/h2-4,8,15H,5-7H2,1H3,(H,17,18)
InChIKeyJEHURNFGCCKRPW-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.22
Rot. Bonds7

About 3-(2-chloro-6-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid

3-(2-chloro-6-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid (PubChem CID 107718559) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.73 g/mol. Its IUPAC name is 3-(2-chloro-6-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-chloro-6-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid
PubChem CID107718559
Molecular FormulaC13H15ClN2O5
Molecular Weight314.73 g/mol
Exact Mass314.07
IUPAC Name3-(2-chloro-6-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid
SMILESCC(COc1c(Cl)cccc1[N+](=O)[O-])(NC1CC1)C(=O)O
InChIInChI=1S/C13H15ClN2O5/c1-13(12(17)18,15-8-5-6-8)7-21-11-9(14)3-2-4-10(11)16(19)20/h2-4,8,15H,5-7H2,1H3,(H,17,18)
InChIKeyJEHURNFGCCKRPW-UHFFFAOYSA-N
XLogP2.22
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(cyclopropylamino)-3-(2-fluoro-6-nitrophenoxy)-2-methylpropanoic acid
CID 104832328
1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol
CID 107716495
methyl 2-amino-3-(2-chloro-6-nitrophenoxy)-2-cyclopropylpropanoate
CID 107718375
2-amino-4-(2-chloro-6-nitrophenoxy)-2-methylbutanoic acid
CID 107718459
3-(2-fluoro-6-nitrophenoxy)-2-methyl-2-(methylamino)propanoic acid
CID 104832396
3-[(2-chloro-6-nitrophenoxy)methyl]pentan-3-ol
CID 103931748
3-(3-chloro-4-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanamide
CID 62113973
1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol
CID 107716500
1-(2-chloro-6-nitrophenoxy)propan-2-one
CID 103764387
4-(2-chloro-6-nitrophenoxy)-2-methyl-2-(methylamino)butanamide
CID 107718608
4-(2-chloro-6-nitrophenoxy)-2-(ethylamino)-2-methylbutanamide
CID 107718607
1-chloro-2-(chloromethoxy)-3-nitrobenzene
CID 107715606

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid?
The IUPAC name of 3-(2-chloro-6-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid (CID 107718559) is 3-(2-chloro-6-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-chloro-6-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-chloro-6-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid is CC(COc1c(Cl)cccc1[N+](=O)[O-])(NC1CC1)C(=O)O.
What is the InChIKey of 3-(2-chloro-6-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid?
The InChIKey is JEHURNFGCCKRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c1-13(12(17)18,15-8-5-6-8)7-21-11-9(14)3-2-4-10(11)16(19)20/h2-4,8,15H,5-7H2,1H3,(H,17,18).
What are the key properties of 3-(2-chloro-6-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid?
3-(2-chloro-6-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid has a molecular weight of 314.73 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid is sourced from PubChem (CID 107718559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).