tert-butyl 2,4-dichloro-3-nitrobenzoate

C11H11Cl2NO4 — CID 177149352

IUPACtert-butyl 2,4-dichloro-3-nitrobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C11H11Cl2NO4/c1-11(2,3)18-10(15)6-4-5-7(12)9(8(6)13)14(16)17/h4-5H,1-3H3
InChIKeyPHISHWCOFYUEBN-UHFFFAOYSA-N
MW292.12 g/mol
LogP3.86
Rot. Bonds2

About tert-butyl 2,4-dichloro-3-nitrobenzoate

tert-butyl 2,4-dichloro-3-nitrobenzoate (PubChem CID 177149352) has the molecular formula C11H11Cl2NO4 and a molecular weight of 292.12 g/mol. Its IUPAC name is tert-butyl 2,4-dichloro-3-nitrobenzoate.

Molecular Properties

Compound Nametert-butyl 2,4-dichloro-3-nitrobenzoate
PubChem CID177149352
Molecular FormulaC11H11Cl2NO4
Molecular Weight292.12 g/mol
Exact Mass291.01
IUPAC Nametert-butyl 2,4-dichloro-3-nitrobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C11H11Cl2NO4/c1-11(2,3)18-10(15)6-4-5-7(12)9(8(6)13)14(16)17/h4-5H,1-3H3
InChIKeyPHISHWCOFYUEBN-UHFFFAOYSA-N
XLogP3.86
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 53.86
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 tert-butyl 2,4-dichloro-3-nitrobenzoate?
The IUPAC name of tert-butyl 2,4-dichloro-3-nitrobenzoate (CID 177149352) is tert-butyl 2,4-dichloro-3-nitrobenzoate.
What is the SMILES notation for tert-butyl 2,4-dichloro-3-nitrobenzoate?
The canonical SMILES for tert-butyl 2,4-dichloro-3-nitrobenzoate is CC(C)(C)OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1Cl.
What is the InChIKey of tert-butyl 2,4-dichloro-3-nitrobenzoate?
The InChIKey is PHISHWCOFYUEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO4/c1-11(2,3)18-10(15)6-4-5-7(12)9(8(6)13)14(16)17/h4-5H,1-3H3.
What are the key properties of tert-butyl 2,4-dichloro-3-nitrobenzoate?
tert-butyl 2,4-dichloro-3-nitrobenzoate has a molecular weight of 292.12 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-dichloro-3-nitrobenzoate is sourced from PubChem (CID 177149352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).