6-chloro-2-ethyl-2-methyl-5-nitro-3H-1-benzofuran

C11H12ClNO3 — CID 129284440

IUPAC6-chloro-2-ethyl-2-methyl-5-nitro-3H-1-benzofuran
SMILESCCC1(C)Cc2cc([N+](=O)[O-])c(Cl)cc2O1
InChIInChI=1S/C11H12ClNO3/c1-3-11(2)6-7-4-9(13(14)15)8(12)5-10(7)16-11/h4-5H,3,6H2,1-2H3
InChIKeyYTPULMLLNQRQDF-UHFFFAOYSA-N
MW241.67 g/mol
LogP3.35
Rot. Bonds2

About 6-chloro-2-ethyl-2-methyl-5-nitro-3H-1-benzofuran

6-chloro-2-ethyl-2-methyl-5-nitro-3H-1-benzofuran (PubChem CID 129284440) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 6-chloro-2-ethyl-2-methyl-5-nitro-3H-1-benzofuran.

Molecular Properties

Compound Name6-chloro-2-ethyl-2-methyl-5-nitro-3H-1-benzofuran
PubChem CID129284440
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name6-chloro-2-ethyl-2-methyl-5-nitro-3H-1-benzofuran
SMILESCCC1(C)Cc2cc([N+](=O)[O-])c(Cl)cc2O1
InChIInChI=1S/C11H12ClNO3/c1-3-11(2)6-7-4-9(13(14)15)8(12)5-10(7)16-11/h4-5H,3,6H2,1-2H3
InChIKeyYTPULMLLNQRQDF-UHFFFAOYSA-N
XLogP3.35
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 53.35
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

6-Chloro-2,3-dihydro-1-benzofuran-5-amine
CID 44191188
2,3-Dihydro-2,2-dimethyl-5-nitrobenzofuran
CID 14277271
2-(Trifluoromethyl)-2-methyl-5-nitro-2,3-dihydrobenzofuran
CID 24750256
2,2-Dimethyl-5-nitro-3-(2,2,2-trifluoroethylidene)-1-benzofuran
CID 134951468
2,3-Dihydro-2-methyl-5-nitrobenzofuran
CID 13301607
2-Chloro-nitro-4(p-tolyloxy)benzene
CID 21025763
1-Chloro-5-methoxy-2-nitro-4-(trifluoromethyl)benzene
CID 23339953
1-Chloro-4-methyl-2-nitro-5-(2,2,2-trifluoroethoxy)benzene
CID 69756595
6-chloro-2-(3,5-dichlorophenyl)-5-nitro-2-(trifluoromethyl)-3H-benzofuran
CID 90390543
2-(3,5-Dichlorophenyl)-5-nitro-2-(trifluoromethyl)-2,3-dihydrobenzofuran
CID 90390937
1-Chloro-2-fluoro-4-[2-(4-nitrophenoxy)propan-2-yl]benzene
CID 118456131
4-Chloro-2-fluoro-1-[2-(4-nitrophenoxy)propan-2-yl]benzene
CID 118456143

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethyl-2-methyl-5-nitro-3H-1-benzofuran?
The IUPAC name of 6-chloro-2-ethyl-2-methyl-5-nitro-3H-1-benzofuran (CID 129284440) is 6-chloro-2-ethyl-2-methyl-5-nitro-3H-1-benzofuran.
What is the SMILES notation for 6-chloro-2-ethyl-2-methyl-5-nitro-3H-1-benzofuran?
The canonical SMILES for 6-chloro-2-ethyl-2-methyl-5-nitro-3H-1-benzofuran is CCC1(C)Cc2cc([N+](=O)[O-])c(Cl)cc2O1.
What is the InChIKey of 6-chloro-2-ethyl-2-methyl-5-nitro-3H-1-benzofuran?
The InChIKey is YTPULMLLNQRQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-3-11(2)6-7-4-9(13(14)15)8(12)5-10(7)16-11/h4-5H,3,6H2,1-2H3.
What are the key properties of 6-chloro-2-ethyl-2-methyl-5-nitro-3H-1-benzofuran?
6-chloro-2-ethyl-2-methyl-5-nitro-3H-1-benzofuran has a molecular weight of 241.67 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-2-methyl-5-nitro-3H-1-benzofuran is sourced from PubChem (CID 129284440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).