2-[chloro-(2,4,6-trimethylphenyl)methyl]-5-nitrofuran

C14H14ClNO3 — CID 61085395

IUPAC2-[chloro-(2,4,6-trimethylphenyl)methyl]-5-nitrofuran
SMILESCc1cc(C)c(C(Cl)c2ccc([N+](=O)[O-])o2)c(C)c1
InChIInChI=1S/C14H14ClNO3/c1-8-6-9(2)13(10(3)7-8)14(15)11-4-5-12(19-11)16(17)18/h4-7,14H,1-3H3
InChIKeyJQQYREJLTJMVKL-UHFFFAOYSA-N
MW279.72 g/mol
LogP4.44
Rot. Bonds3

About 2-[chloro-(2,4,6-trimethylphenyl)methyl]-5-nitrofuran

2-[chloro-(2,4,6-trimethylphenyl)methyl]-5-nitrofuran (PubChem CID 61085395) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is 2-[chloro-(2,4,6-trimethylphenyl)methyl]-5-nitrofuran.

Molecular Properties

Compound Name2-[chloro-(2,4,6-trimethylphenyl)methyl]-5-nitrofuran
PubChem CID61085395
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name2-[chloro-(2,4,6-trimethylphenyl)methyl]-5-nitrofuran
SMILESCc1cc(C)c(C(Cl)c2ccc([N+](=O)[O-])o2)c(C)c1
InChIInChI=1S/C14H14ClNO3/c1-8-6-9(2)13(10(3)7-8)14(15)11-4-5-12(19-11)16(17)18/h4-7,14H,1-3H3
InChIKeyJQQYREJLTJMVKL-UHFFFAOYSA-N
XLogP4.44
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5-nitrofuran-2-yl)-(2,4,6-trimethylphenyl)methanol
CID 61087360
2-chloro-5-[chloro-(2,4,6-trimethylphenyl)methyl]furan
CID 106688993
2-[chloro-(4-propan-2-ylphenyl)methyl]-5-nitrofuran
CID 61084466
2-[chloro-(5-chlorothiophen-2-yl)methyl]-5-nitrofuran
CID 61084993
2-[chloro-(4-ethylphenyl)methyl]-5-nitrofuran
CID 61086008
N-methyl-1-(5-nitrofuran-2-yl)-1-(2,3,5,6-tetramethylphenyl)methanamine
CID 43483960
2-[(4-butan-2-ylphenyl)-chloromethyl]-5-nitrofuran
CID 63430077
2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-5-nitrofuran
CID 115484840
2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-5-nitrofuran
CID 61084065
(3,4-dimethylphenyl)-(5-nitrofuran-2-yl)methanamine
CID 43384480
5-nitro-N-(2,4,6-trimethylphenyl)furan-2-carboxamide
CID 17146023
5-[chloro-(5-nitrofuran-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 62325077

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2,4,6-trimethylphenyl)methyl]-5-nitrofuran?
The IUPAC name of 2-[chloro-(2,4,6-trimethylphenyl)methyl]-5-nitrofuran (CID 61085395) is 2-[chloro-(2,4,6-trimethylphenyl)methyl]-5-nitrofuran.
What is the SMILES notation for 2-[chloro-(2,4,6-trimethylphenyl)methyl]-5-nitrofuran?
The canonical SMILES for 2-[chloro-(2,4,6-trimethylphenyl)methyl]-5-nitrofuran is Cc1cc(C)c(C(Cl)c2ccc([N+](=O)[O-])o2)c(C)c1.
What is the InChIKey of 2-[chloro-(2,4,6-trimethylphenyl)methyl]-5-nitrofuran?
The InChIKey is JQQYREJLTJMVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-8-6-9(2)13(10(3)7-8)14(15)11-4-5-12(19-11)16(17)18/h4-7,14H,1-3H3.
What are the key properties of 2-[chloro-(2,4,6-trimethylphenyl)methyl]-5-nitrofuran?
2-[chloro-(2,4,6-trimethylphenyl)methyl]-5-nitrofuran has a molecular weight of 279.72 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2,4,6-trimethylphenyl)methyl]-5-nitrofuran is sourced from PubChem (CID 61085395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).