(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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Related Compounds

Ethyl (2Z)-2-[(Z)-benzoyl]-3-[5-(3-nitrophenyl)furan-2-YL]prop-2-enoate
CID 5760102
2,5-dimethyl-N'-(4-methyl-3-nitrobenzoyl)furan-3-carbohydrazide
CID 5695943
Ethyl 2-methyl-5-(4-nitrophenyl)furan-3-carboxylate
CID 2742183
Methyl 2-acetyl-3-(5-(3-nitrophenyl)-2-furyl)acrylate
CID 6510411
Dimethyl 2-(3-nitrophenyl)-5-(trifluoromethyl)furan-3,4-dicarboxylate
CID 147351988
2-Tert-butyl-2-methyl-5-{[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene}-1,3-dioxane-4,6-dione
CID 1491533
Diethyl 2-((5-(2-nitrophenyl)furan-2-yl)methylene)malonate
CID 2130364
Ethyl 4-(furan-2-yl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 4287551
Ethyl 2-(furan-2-yl)-3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 57248785
Ethyl 2-[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate
CID 140351893
2-Amino-5-(4-nitrophenyl)furan-3,4-dicarboxylic acid diethylester
CID 69416847
Methyl 2,5-dimethyl-4-(2-nitrophenyl)furan-3-carboxylate
CID 13202232

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).