5-chloro-2,2,4,6-tetramethyl-7-nitro-3H-1-benzofuran

C12H14ClNO3 — CID 10978052

IUPAC5-chloro-2,2,4,6-tetramethyl-7-nitro-3H-1-benzofuran
SMILESCc1c(Cl)c(C)c([N+](=O)[O-])c2c1CC(C)(C)O2
InChIInChI=1S/C12H14ClNO3/c1-6-8-5-12(3,4)17-11(8)10(14(15)16)7(2)9(6)13/h5H2,1-4H3
InChIKeyIIOPUMMDLYSOTL-UHFFFAOYSA-N
MW255.70 g/mol
LogP3.58
Rot. Bonds1

About 5-chloro-2,2,4,6-tetramethyl-7-nitro-3H-1-benzofuran

5-chloro-2,2,4,6-tetramethyl-7-nitro-3H-1-benzofuran (PubChem CID 10978052) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 5-chloro-2,2,4,6-tetramethyl-7-nitro-3H-1-benzofuran.

Molecular Properties

Compound Name5-chloro-2,2,4,6-tetramethyl-7-nitro-3H-1-benzofuran
PubChem CID10978052
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name5-chloro-2,2,4,6-tetramethyl-7-nitro-3H-1-benzofuran
SMILESCc1c(Cl)c(C)c([N+](=O)[O-])c2c1CC(C)(C)O2
InChIInChI=1S/C12H14ClNO3/c1-6-8-5-12(3,4)17-11(8)10(14(15)16)7(2)9(6)13/h5H2,1-4H3
InChIKeyIIOPUMMDLYSOTL-UHFFFAOYSA-N
XLogP3.58
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-Chloro-2,3,6-trimethyl-5-nitro-4-(trifluoromethoxy)benzene
CID 54294573
5-chloro-2,2,4,6-tetramethyl-3H-1-benzofuran-7-amine
CID 15269222
2,2,4,5,6-Pentamethyl-7-nitro-2,3-dihydrobenzofuran
CID 19078569
1-Chloro-4-methoxy-2,3,5-trimethyl-6-nitrobenzene
CID 10609471
5-Chloro-4,6-dimethyl-2,3-dihydro-1-benzofuran-7-amine
CID 82373084
5-Chloro-2-methoxy-3,4,6-trimethylaniline
CID 116963021
5-chloro-2,2-dimethyl-7-nitro-3H-1-benzofuran
CID 134105834

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,2,4,6-tetramethyl-7-nitro-3H-1-benzofuran?
The IUPAC name of 5-chloro-2,2,4,6-tetramethyl-7-nitro-3H-1-benzofuran (CID 10978052) is 5-chloro-2,2,4,6-tetramethyl-7-nitro-3H-1-benzofuran.
What is the SMILES notation for 5-chloro-2,2,4,6-tetramethyl-7-nitro-3H-1-benzofuran?
The canonical SMILES for 5-chloro-2,2,4,6-tetramethyl-7-nitro-3H-1-benzofuran is Cc1c(Cl)c(C)c([N+](=O)[O-])c2c1CC(C)(C)O2.
What is the InChIKey of 5-chloro-2,2,4,6-tetramethyl-7-nitro-3H-1-benzofuran?
The InChIKey is IIOPUMMDLYSOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-6-8-5-12(3,4)17-11(8)10(14(15)16)7(2)9(6)13/h5H2,1-4H3.
What are the key properties of 5-chloro-2,2,4,6-tetramethyl-7-nitro-3H-1-benzofuran?
5-chloro-2,2,4,6-tetramethyl-7-nitro-3H-1-benzofuran has a molecular weight of 255.70 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,2,4,6-tetramethyl-7-nitro-3H-1-benzofuran is sourced from PubChem (CID 10978052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).