5-(2,6-dimethyl-4-nitrophenyl)furan-2-carbaldehyde

C13H11NO4 — CID 169332404

IUPAC5-(2,6-dimethyl-4-nitrophenyl)furan-2-carbaldehyde
SMILESCc1cc([N+](=O)[O-])cc(C)c1-c1ccc(C=O)o1
InChIInChI=1S/C13H11NO4/c1-8-5-10(14(16)17)6-9(2)13(8)12-4-3-11(7-15)18-12/h3-7H,1-2H3
InChIKeyULVKVKDYEKJNLT-UHFFFAOYSA-N
MW245.23 g/mol
LogP3.28
Rot. Bonds3

About 5-(2,6-dimethyl-4-nitrophenyl)furan-2-carbaldehyde

5-(2,6-dimethyl-4-nitrophenyl)furan-2-carbaldehyde (PubChem CID 169332404) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is 5-(2,6-dimethyl-4-nitrophenyl)furan-2-carbaldehyde.

Molecular Properties

Compound Name5-(2,6-dimethyl-4-nitrophenyl)furan-2-carbaldehyde
PubChem CID169332404
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name5-(2,6-dimethyl-4-nitrophenyl)furan-2-carbaldehyde
SMILESCc1cc([N+](=O)[O-])cc(C)c1-c1ccc(C=O)o1
InChIInChI=1S/C13H11NO4/c1-8-5-10(14(16)17)6-9(2)13(8)12-4-3-11(7-15)18-12/h3-7H,1-2H3
InChIKeyULVKVKDYEKJNLT-UHFFFAOYSA-N
XLogP3.28
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(2,4-dimethyl-5-nitrophenyl)furan-2-carbaldehyde
CID 3470512
4-(5-formylfuran-2-yl)-3,5-dimethylbenzamide
CID 169333512
3-(5-formylfuran-2-yl)-5-nitrobenzoic acid
CID 169332078
2-(5-formylfuran-2-yl)-5-nitrobenzonitrile
CID 169331692
5-(5-nitro-2-pyridinyl)furan-2-carbaldehyde
CID 15531640
5-(2,6-dibromo-4-methylphenyl)furan-2-carbaldehyde
CID 43155821
5-(2-hydroxy-5-methyl-3-nitrophenyl)furan-2-carbaldehyde
CID 169334795
5-(2,4,5-trimethylphenyl)furan-2-carbaldehyde
CID 106886507
5-(2,4-dimethoxy-3-methyl-5-nitrophenyl)furan-2-carbaldehyde
CID 169332956
5-(4-tert-butyl-2-nitrophenyl)furan-2-carbaldehyde
CID 169331711
5-(3-iodo-4-methylphenyl)furan-2-carbaldehyde
CID 130498195
5-(5-chloro-2-hydroxy-3-nitrophenyl)furan-2-carbaldehyde
CID 169331889

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethyl-4-nitrophenyl)furan-2-carbaldehyde?
The IUPAC name of 5-(2,6-dimethyl-4-nitrophenyl)furan-2-carbaldehyde (CID 169332404) is 5-(2,6-dimethyl-4-nitrophenyl)furan-2-carbaldehyde.
What is the SMILES notation for 5-(2,6-dimethyl-4-nitrophenyl)furan-2-carbaldehyde?
The canonical SMILES for 5-(2,6-dimethyl-4-nitrophenyl)furan-2-carbaldehyde is Cc1cc([N+](=O)[O-])cc(C)c1-c1ccc(C=O)o1.
What is the InChIKey of 5-(2,6-dimethyl-4-nitrophenyl)furan-2-carbaldehyde?
The InChIKey is ULVKVKDYEKJNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c1-8-5-10(14(16)17)6-9(2)13(8)12-4-3-11(7-15)18-12/h3-7H,1-2H3.
What are the key properties of 5-(2,6-dimethyl-4-nitrophenyl)furan-2-carbaldehyde?
5-(2,6-dimethyl-4-nitrophenyl)furan-2-carbaldehyde has a molecular weight of 245.23 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethyl-4-nitrophenyl)furan-2-carbaldehyde is sourced from PubChem (CID 169332404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).