ethyl 4-(2,3-dichloro-6-nitrophenyl)butanoate

C12H13Cl2NO4 — CID 58488979

IUPACethyl 4-(2,3-dichloro-6-nitrophenyl)butanoate
SMILESCCOC(=O)CCCc1c([N+](=O)[O-])ccc(Cl)c1Cl
InChIInChI=1S/C12H13Cl2NO4/c1-2-19-11(16)5-3-4-8-10(15(17)18)7-6-9(13)12(8)14/h6-7H,2-5H2,1H3
InChIKeyRXWRZKUZBKQMDG-UHFFFAOYSA-N
MW306.15 g/mol
LogP3.79
Rot. Bonds6

About ethyl 4-(2,3-dichloro-6-nitrophenyl)butanoate

ethyl 4-(2,3-dichloro-6-nitrophenyl)butanoate (PubChem CID 58488979) has the molecular formula C12H13Cl2NO4 and a molecular weight of 306.15 g/mol. Its IUPAC name is ethyl 4-(2,3-dichloro-6-nitrophenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-(2,3-dichloro-6-nitrophenyl)butanoate
PubChem CID58488979
Molecular FormulaC12H13Cl2NO4
Molecular Weight306.15 g/mol
Exact Mass305.02
IUPAC Nameethyl 4-(2,3-dichloro-6-nitrophenyl)butanoate
SMILESCCOC(=O)CCCc1c([N+](=O)[O-])ccc(Cl)c1Cl
InChIInChI=1S/C12H13Cl2NO4/c1-2-19-11(16)5-3-4-8-10(15(17)18)7-6-9(13)12(8)14/h6-7H,2-5H2,1H3
InChIKeyRXWRZKUZBKQMDG-UHFFFAOYSA-N
XLogP3.79
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3-dichloro-6-nitrophenyl)butanoate?
The IUPAC name of ethyl 4-(2,3-dichloro-6-nitrophenyl)butanoate (CID 58488979) is ethyl 4-(2,3-dichloro-6-nitrophenyl)butanoate.
What is the SMILES notation for ethyl 4-(2,3-dichloro-6-nitrophenyl)butanoate?
The canonical SMILES for ethyl 4-(2,3-dichloro-6-nitrophenyl)butanoate is CCOC(=O)CCCc1c([N+](=O)[O-])ccc(Cl)c1Cl.
What is the InChIKey of ethyl 4-(2,3-dichloro-6-nitrophenyl)butanoate?
The InChIKey is RXWRZKUZBKQMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO4/c1-2-19-11(16)5-3-4-8-10(15(17)18)7-6-9(13)12(8)14/h6-7H,2-5H2,1H3.
What are the key properties of ethyl 4-(2,3-dichloro-6-nitrophenyl)butanoate?
ethyl 4-(2,3-dichloro-6-nitrophenyl)butanoate has a molecular weight of 306.15 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3-dichloro-6-nitrophenyl)butanoate is sourced from PubChem (CID 58488979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).