3-(2-chloro-5-nitrophenoxy)-2-(ethylamino)propanoic acid

C11H13ClN2O5 — CID 63992973

IUPAC3-(2-chloro-5-nitrophenoxy)-2-(ethylamino)propanoic acid
SMILESCCNC(COc1cc([N+](=O)[O-])ccc1Cl)C(=O)O
InChIInChI=1S/C11H13ClN2O5/c1-2-13-9(11(15)16)6-19-10-5-7(14(17)18)3-4-8(10)12/h3-5,9,13H,2,6H2,1H3,(H,15,16)
InChIKeyFQPKFESVIJMBIJ-UHFFFAOYSA-N
MW288.69 g/mol
LogP1.69
Rot. Bonds7

About 3-(2-chloro-5-nitrophenoxy)-2-(ethylamino)propanoic acid

3-(2-chloro-5-nitrophenoxy)-2-(ethylamino)propanoic acid (PubChem CID 63992973) has the molecular formula C11H13ClN2O5 and a molecular weight of 288.69 g/mol. Its IUPAC name is 3-(2-chloro-5-nitrophenoxy)-2-(ethylamino)propanoic acid.

Molecular Properties

Compound Name3-(2-chloro-5-nitrophenoxy)-2-(ethylamino)propanoic acid
PubChem CID63992973
Molecular FormulaC11H13ClN2O5
Molecular Weight288.69 g/mol
Exact Mass288.05
IUPAC Name3-(2-chloro-5-nitrophenoxy)-2-(ethylamino)propanoic acid
SMILESCCNC(COc1cc([N+](=O)[O-])ccc1Cl)C(=O)O
InChIInChI=1S/C11H13ClN2O5/c1-2-13-9(11(15)16)6-19-10-5-7(14(17)18)3-4-8(10)12/h3-5,9,13H,2,6H2,1H3,(H,15,16)
InChIKeyFQPKFESVIJMBIJ-UHFFFAOYSA-N
XLogP1.69
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 51.69
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

methyl 3-(2-chloro-5-nitrophenoxy)-2-(propan-2-ylamino)propanoate
CID 63991592
ethyl 2-amino-3-(2-chloro-5-nitrophenoxy)propanoate
CID 63992197
2-(2-chloro-5-nitrophenoxy)-N-pentan-3-ylacetamide
CID 79496401
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
ethyl 3-(2-bromo-5-nitrophenoxy)-2-(ethylamino)propanoate
CID 103012665
2-(2-chloro-5-nitrophenoxy)-N-propan-2-ylacetamide
CID 79483173
1-(2-chloro-5-nitrophenoxy)pentan-2-one
CID 63990783
2-(2-chloro-5-nitrophenoxy)-N-ethylethanamine
CID 63990575
3-(2-methoxy-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid
CID 62110632
2-[(2-chloro-5-nitrophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81086250
2-(2-chloro-4-nitrophenoxy)-N-ethylacetamide
CID 18074297
methyl 4-(2-chloro-5-nitrophenoxy)-2-methylbut-2-enoate
CID 77075005

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-nitrophenoxy)-2-(ethylamino)propanoic acid?
The IUPAC name of 3-(2-chloro-5-nitrophenoxy)-2-(ethylamino)propanoic acid (CID 63992973) is 3-(2-chloro-5-nitrophenoxy)-2-(ethylamino)propanoic acid.
What is the SMILES notation for 3-(2-chloro-5-nitrophenoxy)-2-(ethylamino)propanoic acid?
The canonical SMILES for 3-(2-chloro-5-nitrophenoxy)-2-(ethylamino)propanoic acid is CCNC(COc1cc([N+](=O)[O-])ccc1Cl)C(=O)O.
What is the InChIKey of 3-(2-chloro-5-nitrophenoxy)-2-(ethylamino)propanoic acid?
The InChIKey is FQPKFESVIJMBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O5/c1-2-13-9(11(15)16)6-19-10-5-7(14(17)18)3-4-8(10)12/h3-5,9,13H,2,6H2,1H3,(H,15,16).
What are the key properties of 3-(2-chloro-5-nitrophenoxy)-2-(ethylamino)propanoic acid?
3-(2-chloro-5-nitrophenoxy)-2-(ethylamino)propanoic acid has a molecular weight of 288.69 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-nitrophenoxy)-2-(ethylamino)propanoic acid is sourced from PubChem (CID 63992973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).