5-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]furan-2-carboxamide

C16H17N3O5 — CID 26713870

IUPAC5-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]furan-2-carboxamide
SMILESCc1cc(C)c(NC(=O)CNC(=O)c2ccc([N+](=O)[O-])o2)c(C)c1
InChIInChI=1S/C16H17N3O5/c1-9-6-10(2)15(11(3)7-9)18-13(20)8-17-16(21)12-4-5-14(24-12)19(22)23/h4-7H,8H2,1-3H3,(H,17,21)(H,18,20)
InChIKeyPLKUGQZTBSYZKU-UHFFFAOYSA-N
MW331.33 g/mol
LogP2.48
Rot. Bonds5

About 5-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]furan-2-carboxamide

5-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]furan-2-carboxamide (PubChem CID 26713870) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 5-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]furan-2-carboxamide
PubChem CID26713870
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name5-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]furan-2-carboxamide
SMILESCc1cc(C)c(NC(=O)CNC(=O)c2ccc([N+](=O)[O-])o2)c(C)c1
InChIInChI=1S/C16H17N3O5/c1-9-6-10(2)15(11(3)7-9)18-13(20)8-17-16(21)12-4-5-14(24-12)19(22)23/h4-7H,8H2,1-3H3,(H,17,21)(H,18,20)
InChIKeyPLKUGQZTBSYZKU-UHFFFAOYSA-N
XLogP2.48
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.48
H-Bond Donors ≤ 52
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'}

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Related Compounds

5-nitro-N-(2,4,6-trimethylphenyl)furan-2-carboxamide
CID 17146023
2-(4-nitrophenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
CID 26714074
2-[(5-nitrofuran-2-carbonyl)amino]acetic acid
CID 2079408
N-(3,5-dimethylphenyl)-5-nitrofuran-2-carboxamide
CID 757048
N-[(3-methylphenyl)methyl]-5-nitrofuran-2-carboxamide
CID 34164755
N-[2-(methylamino)ethyl]-5-nitrofuran-2-carboxamide
CID 62658342
4-(methylamino)-3-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 27782813
5-methoxy-2-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 47847319
2,4-dimethyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 26713980
N-(2-chloroethyl)-5-nitrofuran-2-carboxamide
CID 114294133
N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 26713686
N-(4-methyl-3-nitrophenyl)-5-nitrofuran-2-carboxamide
CID 17146040

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]furan-2-carboxamide?
The IUPAC name of 5-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]furan-2-carboxamide (CID 26713870) is 5-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]furan-2-carboxamide?
The canonical SMILES for 5-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]furan-2-carboxamide is Cc1cc(C)c(NC(=O)CNC(=O)c2ccc([N+](=O)[O-])o2)c(C)c1.
What is the InChIKey of 5-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]furan-2-carboxamide?
The InChIKey is PLKUGQZTBSYZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-9-6-10(2)15(11(3)7-9)18-13(20)8-17-16(21)12-4-5-14(24-12)19(22)23/h4-7H,8H2,1-3H3,(H,17,21)(H,18,20).
What are the key properties of 5-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]furan-2-carboxamide?
5-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]furan-2-carboxamide has a molecular weight of 331.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]furan-2-carboxamide is sourced from PubChem (CID 26713870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).