ethyl 4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynoate

C12H11ClN2O4 — CID 170471861

IUPACethyl 4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cc(Cl)cc([N+](=O)[O-])c1N
InChIInChI=1S/C12H11ClN2O4/c1-2-19-11(16)5-3-4-8-6-9(13)7-10(12(8)14)15(17)18/h6-7H,2,5,14H2,1H3
InChIKeyBJYZHXDJXSVWAT-UHFFFAOYSA-N
MW282.68 g/mol
LogP2.14
Rot. Bonds3

About ethyl 4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynoate

ethyl 4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynoate (PubChem CID 170471861) has the molecular formula C12H11ClN2O4 and a molecular weight of 282.68 g/mol. Its IUPAC name is ethyl 4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynoate
PubChem CID170471861
Molecular FormulaC12H11ClN2O4
Molecular Weight282.68 g/mol
Exact Mass282.04
IUPAC Nameethyl 4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cc(Cl)cc([N+](=O)[O-])c1N
InChIInChI=1S/C12H11ClN2O4/c1-2-19-11(16)5-3-4-8-6-9(13)7-10(12(8)14)15(17)18/h6-7H,2,5,14H2,1H3
InChIKeyBJYZHXDJXSVWAT-UHFFFAOYSA-N
XLogP2.14
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.68
LogP ≤ 52.14
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynoate
CID 170471924
methyl 4-(2-amino-5-methyl-3-nitrophenyl)but-3-ynoate
CID 170470086
ethyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate
CID 170471491
ethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate
CID 170471625
ethyl 4-(2-bromo-5-chlorophenyl)but-3-ynoate
CID 170472311
ethyl 4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynoate
CID 170471303
methyl 4-(2-amino-5-methoxy-3-nitrophenyl)but-3-ynoate
CID 170470352
ethyl 2-amino-5-chloro-3-nitrobenzoate
CID 151233060
ethyl 4-(6-amino-5-nitro-3-pyridinyl)but-3-ynoate
CID 170471739
ethyl 4-(2-methyl-4-nitrophenyl)but-3-ynoate
CID 170471708
benzyl N-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynyl]carbamate
CID 170463146
ethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate
CID 170470774

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynoate?
The IUPAC name of ethyl 4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynoate (CID 170471861) is ethyl 4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynoate is CCOC(=O)CC#Cc1cc(Cl)cc([N+](=O)[O-])c1N.
What is the InChIKey of ethyl 4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynoate?
The InChIKey is BJYZHXDJXSVWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O4/c1-2-19-11(16)5-3-4-8-6-9(13)7-10(12(8)14)15(17)18/h6-7H,2,5,14H2,1H3.
What are the key properties of ethyl 4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynoate?
ethyl 4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynoate has a molecular weight of 282.68 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynoate is sourced from PubChem (CID 170471861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).