ethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate

C10H11ClN2O4 — CID 171021629

IUPACethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate
SMILESCCOC(=O)Cc1cc([N+](=O)[O-])c(Cl)cc1N
InChIInChI=1S/C10H11ClN2O4/c1-2-17-10(14)4-6-3-9(13(15)16)7(11)5-8(6)12/h3,5H,2,4,12H2,1H3
InChIKeyKANIDPFYFOOTTC-UHFFFAOYSA-N
MW258.66 g/mol
LogP1.94
Rot. Bonds4

About ethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate

ethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate (PubChem CID 171021629) has the molecular formula C10H11ClN2O4 and a molecular weight of 258.66 g/mol. Its IUPAC name is ethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate
PubChem CID171021629
Molecular FormulaC10H11ClN2O4
Molecular Weight258.66 g/mol
Exact Mass258.04
IUPAC Nameethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate
SMILESCCOC(=O)Cc1cc([N+](=O)[O-])c(Cl)cc1N
InChIInChI=1S/C10H11ClN2O4/c1-2-17-10(14)4-6-3-9(13(15)16)7(11)5-8(6)12/h3,5H,2,4,12H2,1H3
InChIKeyKANIDPFYFOOTTC-UHFFFAOYSA-N
XLogP1.94
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 51.94
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

ethyl 2-(2-chloro-5-methyl-4-nitrophenyl)acetate
CID 15892658
ethyl 2-[4-(bromomethyl)-5-chloro-2-nitrophenyl]acetate
CID 171013470
ethyl 2-(2-chloro-4-cyano-5-nitrophenyl)acetate
CID 134653313
ethyl 2-(2-amino-6-chloro-3-nitrophenyl)acetate
CID 171021881
2-(2-amino-4-chloro-5-nitrophenyl)ethanol
CID 11138530
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314
ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate
CID 171006397
ethyl 2-(2-chloro-6-methyl-4-nitrophenyl)acetate
CID 171028477
ethyl 2-(2,4-dimethyl-6-nitrophenyl)acetate
CID 134615202
ethyl 2-amino-3-(4-chloro-2-hydroxy-5-nitrophenyl)propanoate
CID 170885720
ethyl 2-amino-4-chloro-6-nitrobenzoate
CID 171022221
ethyl 2-(2-amino-3,4-dichloro-6-nitrophenyl)-2-oxoacetate
CID 19990414

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate?
The IUPAC name of ethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate (CID 171021629) is ethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate.
What is the SMILES notation for ethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate?
The canonical SMILES for ethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate is CCOC(=O)Cc1cc([N+](=O)[O-])c(Cl)cc1N.
What is the InChIKey of ethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate?
The InChIKey is KANIDPFYFOOTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O4/c1-2-17-10(14)4-6-3-9(13(15)16)7(11)5-8(6)12/h3,5H,2,4,12H2,1H3.
What are the key properties of ethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate?
ethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate has a molecular weight of 258.66 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate is sourced from PubChem (CID 171021629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).