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

C14H20ClNO2 — CID 826116

IUPAC1,3-ditert-butyl-2-chloro-4-nitrobenzene
SMILESCC(C)(C)c1ccc([N+](=O)[O-])c(C(C)(C)C)c1Cl
InChIInChI=1S/C14H20ClNO2/c1-13(2,3)9-7-8-10(16(17)18)11(12(9)15)14(4,5)6/h7-8H,1-6H3
InChIKeyUZECCLWNIAIEBB-UHFFFAOYSA-N
MW269.77 g/mol
LogP4.84
Rot. Bonds1

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

1,3-ditert-butyl-2-chloro-4-nitrobenzene (PubChem CID 826116) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 1,3-ditert-butyl-2-chloro-4-nitrobenzene.

Molecular Properties

Compound Name1,3-ditert-butyl-2-chloro-4-nitrobenzene
PubChem CID826116
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name1,3-ditert-butyl-2-chloro-4-nitrobenzene
SMILESCC(C)(C)c1ccc([N+](=O)[O-])c(C(C)(C)C)c1Cl
InChIInChI=1S/C14H20ClNO2/c1-13(2,3)9-7-8-10(16(17)18)11(12(9)15)14(4,5)6/h7-8H,1-6H3
InChIKeyUZECCLWNIAIEBB-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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Related Compounds

CID 8491
CID 8491
CID 6740
CID 6740
CID 10827013
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CID 87687
CID 87687
CID 2724031
CID 2724031
CID 613362
CID 613362
CID 4113449
CID 4113449
CID 11183019
CID 11183019
CID 12539831
CID 12539831
CID 13947443
CID 13947443
CID 15382481
CID 15382481
CID 22493357
CID 22493357

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-2-chloro-4-nitrobenzene?
The IUPAC name of 1,3-ditert-butyl-2-chloro-4-nitrobenzene (CID 826116) is 1,3-ditert-butyl-2-chloro-4-nitrobenzene.
What is the SMILES notation for 1,3-ditert-butyl-2-chloro-4-nitrobenzene?
The canonical SMILES for 1,3-ditert-butyl-2-chloro-4-nitrobenzene is CC(C)(C)c1ccc([N+](=O)[O-])c(C(C)(C)C)c1Cl.
What is the InChIKey of 1,3-ditert-butyl-2-chloro-4-nitrobenzene?
The InChIKey is UZECCLWNIAIEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-13(2,3)9-7-8-10(16(17)18)11(12(9)15)14(4,5)6/h7-8H,1-6H3.
What are the key properties of 1,3-ditert-butyl-2-chloro-4-nitrobenzene?
1,3-ditert-butyl-2-chloro-4-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-2-chloro-4-nitrobenzene is sourced from PubChem (CID 826116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).