tert-butyl 3-chloro-2-nitrobenzoate

C11H12ClNO4 — CID 115549713

IUPACtert-butyl 3-chloro-2-nitrobenzoate
SMILESCC(C)(C)OC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H12ClNO4/c1-11(2,3)17-10(14)7-5-4-6-8(12)9(7)13(15)16/h4-6H,1-3H3
InChIKeyCRBOVTCEZQREJR-UHFFFAOYSA-N
MW257.67 g/mol
LogP3.20
Rot. Bonds2

About tert-butyl 3-chloro-2-nitrobenzoate

tert-butyl 3-chloro-2-nitrobenzoate (PubChem CID 115549713) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is tert-butyl 3-chloro-2-nitrobenzoate.

Molecular Properties

Compound Nametert-butyl 3-chloro-2-nitrobenzoate
PubChem CID115549713
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Nametert-butyl 3-chloro-2-nitrobenzoate
SMILESCC(C)(C)OC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H12ClNO4/c1-11(2,3)17-10(14)7-5-4-6-8(12)9(7)13(15)16/h4-6H,1-3H3
InChIKeyCRBOVTCEZQREJR-UHFFFAOYSA-N
XLogP3.20
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 53.20
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 3-chloro-2-nitrobenzoate?
The IUPAC name of tert-butyl 3-chloro-2-nitrobenzoate (CID 115549713) is tert-butyl 3-chloro-2-nitrobenzoate.
What is the SMILES notation for tert-butyl 3-chloro-2-nitrobenzoate?
The canonical SMILES for tert-butyl 3-chloro-2-nitrobenzoate is CC(C)(C)OC(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl 3-chloro-2-nitrobenzoate?
The InChIKey is CRBOVTCEZQREJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-11(2,3)17-10(14)7-5-4-6-8(12)9(7)13(15)16/h4-6H,1-3H3.
What are the key properties of tert-butyl 3-chloro-2-nitrobenzoate?
tert-butyl 3-chloro-2-nitrobenzoate has a molecular weight of 257.67 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-chloro-2-nitrobenzoate is sourced from PubChem (CID 115549713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).