1,3-ditert-butyl-4-chloro-2-nitrobenzene

C14H20ClNO2 — CID 11958963

IUPAC1,3-ditert-butyl-4-chloro-2-nitrobenzene
SMILESCC(C)(C)c1ccc(Cl)c(C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H20ClNO2/c1-13(2,3)9-7-8-10(15)11(14(4,5)6)12(9)16(17)18/h7-8H,1-6H3
InChIKeyBXYIZMJSLFXPCS-UHFFFAOYSA-N
MW269.77 g/mol
LogP4.84
Rot. Bonds1

About 1,3-ditert-butyl-4-chloro-2-nitrobenzene

1,3-ditert-butyl-4-chloro-2-nitrobenzene (PubChem CID 11958963) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 1,3-ditert-butyl-4-chloro-2-nitrobenzene.

Molecular Properties

Compound Name1,3-ditert-butyl-4-chloro-2-nitrobenzene
PubChem CID11958963
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name1,3-ditert-butyl-4-chloro-2-nitrobenzene
SMILESCC(C)(C)c1ccc(Cl)c(C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H20ClNO2/c1-13(2,3)9-7-8-10(15)11(14(4,5)6)12(9)16(17)18/h7-8H,1-6H3
InChIKeyBXYIZMJSLFXPCS-UHFFFAOYSA-N
XLogP4.84
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,3-ditert-butyl-4-chloro-2-nitrobenzene?
The IUPAC name of 1,3-ditert-butyl-4-chloro-2-nitrobenzene (CID 11958963) is 1,3-ditert-butyl-4-chloro-2-nitrobenzene.
What is the SMILES notation for 1,3-ditert-butyl-4-chloro-2-nitrobenzene?
The canonical SMILES for 1,3-ditert-butyl-4-chloro-2-nitrobenzene is CC(C)(C)c1ccc(Cl)c(C(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of 1,3-ditert-butyl-4-chloro-2-nitrobenzene?
The InChIKey is BXYIZMJSLFXPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-13(2,3)9-7-8-10(15)11(14(4,5)6)12(9)16(17)18/h7-8H,1-6H3.
What are the key properties of 1,3-ditert-butyl-4-chloro-2-nitrobenzene?
1,3-ditert-butyl-4-chloro-2-nitrobenzene has a molecular weight of 269.77 g/mol, XLogP of 4.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-4-chloro-2-nitrobenzene is sourced from PubChem (CID 11958963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).