(2,4-dimethylphenyl) 5-nitrofuran-2-carboxylate

C13H11NO5 — CID 47097436

IUPAC(2,4-dimethylphenyl) 5-nitrofuran-2-carboxylate
SMILESCc1ccc(OC(=O)c2ccc([N+](=O)[O-])o2)c(C)c1
InChIInChI=1S/C13H11NO5/c1-8-3-4-10(9(2)7-8)19-13(15)11-5-6-12(18-11)14(16)17/h3-7H,1-2H3
InChIKeyHDYAWHQRQFIBLZ-UHFFFAOYSA-N
MW261.23 g/mol
LogP3.02
Rot. Bonds3

About (2,4-dimethylphenyl) 5-nitrofuran-2-carboxylate

(2,4-dimethylphenyl) 5-nitrofuran-2-carboxylate (PubChem CID 47097436) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is (2,4-dimethylphenyl) 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name(2,4-dimethylphenyl) 5-nitrofuran-2-carboxylate
PubChem CID47097436
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name(2,4-dimethylphenyl) 5-nitrofuran-2-carboxylate
SMILESCc1ccc(OC(=O)c2ccc([N+](=O)[O-])o2)c(C)c1
InChIInChI=1S/C13H11NO5/c1-8-3-4-10(9(2)7-8)19-13(15)11-5-6-12(18-11)14(16)17/h3-7H,1-2H3
InChIKeyHDYAWHQRQFIBLZ-UHFFFAOYSA-N
XLogP3.02
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454883
N-(2-methoxy-5-methylphenyl)-5-nitrofuran-2-carboxamide
CID 878122
(4-ethylphenyl) 5-nitrofuran-2-carboxylate
CID 47097105
(2,4-dimethylphenyl) 2-methyl-5-nitrobenzoate
CID 60596866
5-nitro-N-(2,4,6-trimethylphenyl)furan-2-carboxamide
CID 17146023
(4-aminophenyl) 5-nitrofuran-2-carboxylate
CID 57030028
[2-(1,3-dithiolan-2-yl)-4-nitrophenyl] 5-nitrofuran-2-carboxylate
CID 2743450
[methyl-(5-nitrofuran-2-carbonyl)amino] 5-nitrofuran-2-carboxylate
CID 53323017
5-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]furan-2-carboxamide
CID 26713870
[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454886
N-[(3-methylphenyl)methyl]-5-nitrofuran-2-carboxamide
CID 34164755
[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
CID 2406638

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl) 5-nitrofuran-2-carboxylate?
The IUPAC name of (2,4-dimethylphenyl) 5-nitrofuran-2-carboxylate (CID 47097436) is (2,4-dimethylphenyl) 5-nitrofuran-2-carboxylate.
What is the SMILES notation for (2,4-dimethylphenyl) 5-nitrofuran-2-carboxylate?
The canonical SMILES for (2,4-dimethylphenyl) 5-nitrofuran-2-carboxylate is Cc1ccc(OC(=O)c2ccc([N+](=O)[O-])o2)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl) 5-nitrofuran-2-carboxylate?
The InChIKey is HDYAWHQRQFIBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c1-8-3-4-10(9(2)7-8)19-13(15)11-5-6-12(18-11)14(16)17/h3-7H,1-2H3.
What are the key properties of (2,4-dimethylphenyl) 5-nitrofuran-2-carboxylate?
(2,4-dimethylphenyl) 5-nitrofuran-2-carboxylate has a molecular weight of 261.23 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl) 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 47097436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).