ethyl 3-(2-amino-6-nitrophenyl)propanoate;hydrochloride

C11H15ClN2O4 — CID 174372972

IUPACethyl 3-(2-amino-6-nitrophenyl)propanoate;hydrochloride
SMILESCCOC(=O)CCc1c(N)cccc1[N+](=O)[O-].Cl
InChIInChI=1S/C11H14N2O4.ClH/c1-2-17-11(14)7-6-8-9(12)4-3-5-10(8)13(15)16;/h3-5H,2,6-7,12H2,1H3;1H
InChIKeyZALCOAQQLZTOPU-UHFFFAOYSA-N
MW274.70 g/mol
LogP2.09
Rot. Bonds5

About ethyl 3-(2-amino-6-nitrophenyl)propanoate;hydrochloride

ethyl 3-(2-amino-6-nitrophenyl)propanoate;hydrochloride (PubChem CID 174372972) has the molecular formula C11H15ClN2O4 and a molecular weight of 274.70 g/mol. Its IUPAC name is ethyl 3-(2-amino-6-nitrophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-(2-amino-6-nitrophenyl)propanoate;hydrochloride
PubChem CID174372972
Molecular FormulaC11H15ClN2O4
Molecular Weight274.70 g/mol
Exact Mass274.07
IUPAC Nameethyl 3-(2-amino-6-nitrophenyl)propanoate;hydrochloride
SMILESCCOC(=O)CCc1c(N)cccc1[N+](=O)[O-].Cl
InChIInChI=1S/C11H14N2O4.ClH/c1-2-17-11(14)7-6-8-9(12)4-3-5-10(8)13(15)16;/h3-5H,2,6-7,12H2,1H3;1H
InChIKeyZALCOAQQLZTOPU-UHFFFAOYSA-N
XLogP2.09
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.70
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-2-propylaniline
CID 70010026
ethyl 3-(2-amino-6-fluorophenyl)propanoate
CID 174546302
ethyl 3-(2-amino-6-cyanophenyl)propanoate
CID 174437969
ethyl 4-(3-ethoxy-3-oxopropyl)-2-methyl-5-nitroquinoline-3-carboxylate
CID 167448645
ethyl 3-(4-amino-2-nitrophenyl)propanoate
CID 89337654
ethyl 2-(2,6-dinitroanilino)acetate
CID 14002039
methyl 3-(2-hydroxy-6-nitrophenyl)propanoate
CID 174288633
2-(2-amino-6-nitrophenyl)acetic acid
CID 118992480
ethyl 3-(2-amino-6-propan-2-yloxyphenyl)propanoate
CID 174461340
ethyl 3-(3-methyl-4-nitrophenyl)propanoate
CID 174727646
ethyl 4-(2-chloro-6-nitroanilino)butanoate
CID 64578751
ethyl 2-(hydroxymethyl)-3-nitrobenzoate
CID 141366850

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-6-nitrophenyl)propanoate;hydrochloride?
The IUPAC name of ethyl 3-(2-amino-6-nitrophenyl)propanoate;hydrochloride (CID 174372972) is ethyl 3-(2-amino-6-nitrophenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-(2-amino-6-nitrophenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl 3-(2-amino-6-nitrophenyl)propanoate;hydrochloride is CCOC(=O)CCc1c(N)cccc1[N+](=O)[O-].Cl.
What is the InChIKey of ethyl 3-(2-amino-6-nitrophenyl)propanoate;hydrochloride?
The InChIKey is ZALCOAQQLZTOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4.ClH/c1-2-17-11(14)7-6-8-9(12)4-3-5-10(8)13(15)16;/h3-5H,2,6-7,12H2,1H3;1H.
What are the key properties of ethyl 3-(2-amino-6-nitrophenyl)propanoate;hydrochloride?
ethyl 3-(2-amino-6-nitrophenyl)propanoate;hydrochloride has a molecular weight of 274.70 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-6-nitrophenyl)propanoate;hydrochloride is sourced from PubChem (CID 174372972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).