(4-carbamoyl-2-nitrophenyl)methyl 2,4,5-trimethylfuran-3-carboxylate

C16H16N2O6 — CID 27727548

IUPAC(4-carbamoyl-2-nitrophenyl)methyl 2,4,5-trimethylfuran-3-carboxylate
SMILESCc1oc(C)c(C(=O)OCc2ccc(C(N)=O)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C16H16N2O6/c1-8-9(2)24-10(3)14(8)16(20)23-7-12-5-4-11(15(17)19)6-13(12)18(21)22/h4-6H,7H2,1-3H3,(H2,17,19)
InChIKeyRJJCECLQNVRRKK-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.57
Rot. Bonds5

About (4-carbamoyl-2-nitrophenyl)methyl 2,4,5-trimethylfuran-3-carboxylate

(4-carbamoyl-2-nitrophenyl)methyl 2,4,5-trimethylfuran-3-carboxylate (PubChem CID 27727548) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is (4-carbamoyl-2-nitrophenyl)methyl 2,4,5-trimethylfuran-3-carboxylate.

Molecular Properties

Compound Name(4-carbamoyl-2-nitrophenyl)methyl 2,4,5-trimethylfuran-3-carboxylate
PubChem CID27727548
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name(4-carbamoyl-2-nitrophenyl)methyl 2,4,5-trimethylfuran-3-carboxylate
SMILESCc1oc(C)c(C(=O)OCc2ccc(C(N)=O)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C16H16N2O6/c1-8-9(2)24-10(3)14(8)16(20)23-7-12-5-4-11(15(17)19)6-13(12)18(21)22/h4-6H,7H2,1-3H3,(H2,17,19)
InChIKeyRJJCECLQNVRRKK-UHFFFAOYSA-N
XLogP2.57
TPSA125.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (4-carbamoyl-2-nitrophenyl)methyl 2,4,5-trimethylfuran-3-carboxylate?
The IUPAC name of (4-carbamoyl-2-nitrophenyl)methyl 2,4,5-trimethylfuran-3-carboxylate (CID 27727548) is (4-carbamoyl-2-nitrophenyl)methyl 2,4,5-trimethylfuran-3-carboxylate.
What is the SMILES notation for (4-carbamoyl-2-nitrophenyl)methyl 2,4,5-trimethylfuran-3-carboxylate?
The canonical SMILES for (4-carbamoyl-2-nitrophenyl)methyl 2,4,5-trimethylfuran-3-carboxylate is Cc1oc(C)c(C(=O)OCc2ccc(C(N)=O)cc2[N+](=O)[O-])c1C.
What is the InChIKey of (4-carbamoyl-2-nitrophenyl)methyl 2,4,5-trimethylfuran-3-carboxylate?
The InChIKey is RJJCECLQNVRRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-8-9(2)24-10(3)14(8)16(20)23-7-12-5-4-11(15(17)19)6-13(12)18(21)22/h4-6H,7H2,1-3H3,(H2,17,19).
What are the key properties of (4-carbamoyl-2-nitrophenyl)methyl 2,4,5-trimethylfuran-3-carboxylate?
(4-carbamoyl-2-nitrophenyl)methyl 2,4,5-trimethylfuran-3-carboxylate has a molecular weight of 332.31 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoyl-2-nitrophenyl)methyl 2,4,5-trimethylfuran-3-carboxylate is sourced from PubChem (CID 27727548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).