ethyl (E)-2-chloro-3-(3-nitroanilino)but-2-enoate

C12H13ClN2O4 — CID 51057146

IUPACethyl (E)-2-chloro-3-(3-nitroanilino)but-2-enoate
SMILESCCOC(=O)/C(Cl)=C(/C)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13ClN2O4/c1-3-19-12(16)11(13)8(2)14-9-5-4-6-10(7-9)15(17)18/h4-7,14H,3H2,1-2H3/b11-8+
InChIKeyKDCOKIKVMNRJPO-DHZHZOJOSA-N
MW284.70 g/mol
LogP3.04
Rot. Bonds5

About ethyl (E)-2-chloro-3-(3-nitroanilino)but-2-enoate

ethyl (E)-2-chloro-3-(3-nitroanilino)but-2-enoate (PubChem CID 51057146) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is ethyl (E)-2-chloro-3-(3-nitroanilino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-chloro-3-(3-nitroanilino)but-2-enoate
PubChem CID51057146
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Nameethyl (E)-2-chloro-3-(3-nitroanilino)but-2-enoate
SMILESCCOC(=O)/C(Cl)=C(/C)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13ClN2O4/c1-3-19-12(16)11(13)8(2)14-9-5-4-6-10(7-9)15(17)18/h4-7,14H,3H2,1-2H3/b11-8+
InChIKeyKDCOKIKVMNRJPO-DHZHZOJOSA-N
XLogP3.04
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-chloro-3-(3-nitroanilino)but-2-enoate?
The IUPAC name of ethyl (E)-2-chloro-3-(3-nitroanilino)but-2-enoate (CID 51057146) is ethyl (E)-2-chloro-3-(3-nitroanilino)but-2-enoate.
What is the SMILES notation for ethyl (E)-2-chloro-3-(3-nitroanilino)but-2-enoate?
The canonical SMILES for ethyl (E)-2-chloro-3-(3-nitroanilino)but-2-enoate is CCOC(=O)/C(Cl)=C(/C)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (E)-2-chloro-3-(3-nitroanilino)but-2-enoate?
The InChIKey is KDCOKIKVMNRJPO-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H13ClN2O4/c1-3-19-12(16)11(13)8(2)14-9-5-4-6-10(7-9)15(17)18/h4-7,14H,3H2,1-2H3/b11-8+.
What are the key properties of ethyl (E)-2-chloro-3-(3-nitroanilino)but-2-enoate?
ethyl (E)-2-chloro-3-(3-nitroanilino)but-2-enoate has a molecular weight of 284.70 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-chloro-3-(3-nitroanilino)but-2-enoate is sourced from PubChem (CID 51057146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).