5-nitro-N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide

C13H12N4O6 — CID 26445857

IUPAC5-nitro-N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H12N4O6/c18-13(11-5-6-12(23-11)17(21)22)15-8-7-14-9-1-3-10(4-2-9)16(19)20/h1-6,14H,7-8H2,(H,15,18)
InChIKeyLDSSKZATKQVSPV-UHFFFAOYSA-N
MW320.26 g/mol
LogP1.94
Rot. Bonds7

About 5-nitro-N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide

5-nitro-N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide (PubChem CID 26445857) has the molecular formula C13H12N4O6 and a molecular weight of 320.26 g/mol. Its IUPAC name is 5-nitro-N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide
PubChem CID26445857
Molecular FormulaC13H12N4O6
Molecular Weight320.26 g/mol
Exact Mass320.08
IUPAC Name5-nitro-N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H12N4O6/c18-13(11-5-6-12(23-11)17(21)22)15-8-7-14-9-1-3-10(4-2-9)16(19)20/h1-6,14H,7-8H2,(H,15,18)
InChIKeyLDSSKZATKQVSPV-UHFFFAOYSA-N
XLogP1.94
TPSA140.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[2-(methylamino)ethyl]-5-nitrofuran-2-carboxamide
CID 62658342
N-(3-aminopropyl)-5-nitrofuran-2-carboxamide
CID 24697621
N-(2-chloroethyl)-5-nitrofuran-2-carboxamide
CID 114294133
4-(acetamidomethyl)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 46415597
N-(6-hydroxyhexyl)-5-nitrofuran-2-carboxamide
CID 103919565
1-[(4-fluorophenyl)methyl]-3-[2-(4-nitroanilino)ethyl]urea
CID 38233006
N-(5-bromopentyl)-5-nitrofuran-2-carboxamide
CID 107321741
5-nitro-N-(2-sulfamoylethyl)furan-2-carboxamide
CID 61129714
2-[(5-nitrofuran-2-carbonyl)amino]acetic acid
CID 2079408
3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308454
2-hydroxy-4-[(5-nitrofuran-2-carbonyl)amino]butanoic acid
CID 114006197
6-methyl-N-[2-(4-nitroanilino)ethyl]-4-oxochromene-2-carboxamide
CID 9317061

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide?
The IUPAC name of 5-nitro-N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide (CID 26445857) is 5-nitro-N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-nitro-N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide?
The canonical SMILES for 5-nitro-N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide is O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 5-nitro-N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide?
The InChIKey is LDSSKZATKQVSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O6/c18-13(11-5-6-12(23-11)17(21)22)15-8-7-14-9-1-3-10(4-2-9)16(19)20/h1-6,14H,7-8H2,(H,15,18).
What are the key properties of 5-nitro-N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide?
5-nitro-N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide has a molecular weight of 320.26 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide is sourced from PubChem (CID 26445857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).