5-(2,4-dimethoxy-3-methyl-5-nitrophenyl)furan-2-carbaldehyde

C14H13NO6 — CID 169332956

IUPAC5-(2,4-dimethoxy-3-methyl-5-nitrophenyl)furan-2-carbaldehyde
SMILESCOc1c(-c2ccc(C=O)o2)cc([N+](=O)[O-])c(OC)c1C
InChIInChI=1S/C14H13NO6/c1-8-13(19-2)10(12-5-4-9(7-16)21-12)6-11(15(17)18)14(8)20-3/h4-7H,1-3H3
InChIKeyVQDOMQFCQZYPIZ-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.99
Rot. Bonds5

About 5-(2,4-dimethoxy-3-methyl-5-nitrophenyl)furan-2-carbaldehyde

5-(2,4-dimethoxy-3-methyl-5-nitrophenyl)furan-2-carbaldehyde (PubChem CID 169332956) has the molecular formula C14H13NO6 and a molecular weight of 291.26 g/mol. Its IUPAC name is 5-(2,4-dimethoxy-3-methyl-5-nitrophenyl)furan-2-carbaldehyde.

Molecular Properties

Compound Name5-(2,4-dimethoxy-3-methyl-5-nitrophenyl)furan-2-carbaldehyde
PubChem CID169332956
Molecular FormulaC14H13NO6
Molecular Weight291.26 g/mol
Exact Mass291.07
IUPAC Name5-(2,4-dimethoxy-3-methyl-5-nitrophenyl)furan-2-carbaldehyde
SMILESCOc1c(-c2ccc(C=O)o2)cc([N+](=O)[O-])c(OC)c1C
InChIInChI=1S/C14H13NO6/c1-8-13(19-2)10(12-5-4-9(7-16)21-12)6-11(15(17)18)14(8)20-3/h4-7H,1-3H3
InChIKeyVQDOMQFCQZYPIZ-UHFFFAOYSA-N
XLogP2.99
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
5-(4-bromo-2-methoxy-3-methylphenyl)furan-2-carbaldehyde
CID 169333130
5-(2-hydroxy-5-methyl-3-nitrophenyl)furan-2-carbaldehyde
CID 169334795
5-(4-tert-butyl-2-nitrophenyl)furan-2-carbaldehyde
CID 169331711
5-(2-bromo-4-fluoro-5-nitrophenyl)furan-2-carbaldehyde
CID 169333305
5-(5-ethoxy-2-nitrophenyl)furan-2-carbaldehyde
CID 169332012
5-(5-bromo-3-methoxy-2-methylphenyl)furan-2-carbaldehyde
CID 169333559
5-(5-chloro-2-hydroxy-3-nitrophenyl)furan-2-carbaldehyde
CID 169331889
5-(2,6-dimethyl-4-nitrophenyl)furan-2-carbaldehyde
CID 169332404
2,4-dimethoxy-3-methyl-5-nitroaniline
CID 974774
2-(4-methoxy-2-nitrophenyl)-5-[(E)-2-nitroethenyl]furan
CID 40567403
methyl 3-fluoro-5-(5-formylfuran-2-yl)-4-methoxybenzoate
CID 169335186

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethoxy-3-methyl-5-nitrophenyl)furan-2-carbaldehyde?
The IUPAC name of 5-(2,4-dimethoxy-3-methyl-5-nitrophenyl)furan-2-carbaldehyde (CID 169332956) is 5-(2,4-dimethoxy-3-methyl-5-nitrophenyl)furan-2-carbaldehyde.
What is the SMILES notation for 5-(2,4-dimethoxy-3-methyl-5-nitrophenyl)furan-2-carbaldehyde?
The canonical SMILES for 5-(2,4-dimethoxy-3-methyl-5-nitrophenyl)furan-2-carbaldehyde is COc1c(-c2ccc(C=O)o2)cc([N+](=O)[O-])c(OC)c1C.
What is the InChIKey of 5-(2,4-dimethoxy-3-methyl-5-nitrophenyl)furan-2-carbaldehyde?
The InChIKey is VQDOMQFCQZYPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6/c1-8-13(19-2)10(12-5-4-9(7-16)21-12)6-11(15(17)18)14(8)20-3/h4-7H,1-3H3.
What are the key properties of 5-(2,4-dimethoxy-3-methyl-5-nitrophenyl)furan-2-carbaldehyde?
5-(2,4-dimethoxy-3-methyl-5-nitrophenyl)furan-2-carbaldehyde has a molecular weight of 291.26 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethoxy-3-methyl-5-nitrophenyl)furan-2-carbaldehyde is sourced from PubChem (CID 169332956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).