ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate

C12H15ClN2O4 — CID 10062570

IUPACethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate
SMILESCCOC(=O)C(C)NCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O4/c1-3-19-12(16)8(2)14-7-9-6-10(13)4-5-11(9)15(17)18/h4-6,8,14H,3,7H2,1-2H3
InChIKeyJMFKXXSVJZTECL-UHFFFAOYSA-N
MW286.72 g/mol
LogP2.29
Rot. Bonds6

About ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate

ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate (PubChem CID 10062570) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.72 g/mol. Its IUPAC name is ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate
PubChem CID10062570
Molecular FormulaC12H15ClN2O4
Molecular Weight286.72 g/mol
Exact Mass286.07
IUPAC Nameethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate
SMILESCCOC(=O)C(C)NCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O4/c1-3-19-12(16)8(2)14-7-9-6-10(13)4-5-11(9)15(17)18/h4-6,8,14H,3,7H2,1-2H3
InChIKeyJMFKXXSVJZTECL-UHFFFAOYSA-N
XLogP2.29
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 52.29
H-Bond Donors ≤ 51
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

(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014
ethyl 2-[(5-chloro-2-hydroxyphenyl)methylamino]propanoate
CID 54960730
N-[(5-chloro-2-nitrophenyl)methyl]-1-ethoxypropan-2-amine
CID 78998973
N-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine
CID 115670389
ethyl 2-amino-3-[(5-chloro-2-nitrophenyl)methylsulfanyl]propanoate
CID 79580051
2-[(5-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 78998709
(1R)-N-[(5-chloro-2-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81371261
ethyl 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]acetate
CID 79423369
2-[(5-chloro-2-nitrophenyl)methylamino]-2-cyclopropylacetic acid
CID 79580843
ethyl 2-[(3-chloro-4-nitrobenzoyl)amino]propanoate
CID 82781155
ethyl 2,3-dibromo-3-(5-chloro-2-nitrophenyl)propanoate
CID 172558148
ethyl N-[(4-chloro-2-nitrophenyl)methyl]carbamate
CID 71325587

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate?
The IUPAC name of ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate (CID 10062570) is ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate.
What is the SMILES notation for ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate?
The canonical SMILES for ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate is CCOC(=O)C(C)NCc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate?
The InChIKey is JMFKXXSVJZTECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-3-19-12(16)8(2)14-7-9-6-10(13)4-5-11(9)15(17)18/h4-6,8,14H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate?
ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate has a molecular weight of 286.72 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate is sourced from PubChem (CID 10062570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).