N-[4-(3-aminoprop-1-ynyl)phenyl]-5-nitrofuran-2-carboxamide

C14H11N3O4 — CID 60803071

IUPACN-[4-(3-aminoprop-1-ynyl)phenyl]-5-nitrofuran-2-carboxamide
SMILESNCC#Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C14H11N3O4/c15-9-1-2-10-3-5-11(6-4-10)16-14(18)12-7-8-13(21-12)17(19)20/h3-8H,9,15H2,(H,16,18)
InChIKeyJDRMIZBDHHBXJJ-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.75
Rot. Bonds3

About N-[4-(3-aminoprop-1-ynyl)phenyl]-5-nitrofuran-2-carboxamide

N-[4-(3-aminoprop-1-ynyl)phenyl]-5-nitrofuran-2-carboxamide (PubChem CID 60803071) has the molecular formula C14H11N3O4 and a molecular weight of 285.26 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)phenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)phenyl]-5-nitrofuran-2-carboxamide
PubChem CID60803071
Molecular FormulaC14H11N3O4
Molecular Weight285.26 g/mol
Exact Mass285.07
IUPAC NameN-[4-(3-aminoprop-1-ynyl)phenyl]-5-nitrofuran-2-carboxamide
SMILESNCC#Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C14H11N3O4/c15-9-1-2-10-3-5-11(6-4-10)16-14(18)12-7-8-13(21-12)17(19)20/h3-8H,9,15H2,(H,16,18)
InChIKeyJDRMIZBDHHBXJJ-UHFFFAOYSA-N
XLogP1.75
TPSA111.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.75
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-anilinophenyl)-5-nitrofuran-2-carboxamide
CID 17146584
ethane;5-nitro-N-phenylfuran-2-carboxamide
CID 145187045
N-(3-bromo-4-iodophenyl)-5-nitrofuran-2-carboxamide
CID 113230544
N-(3,4-difluorophenyl)-5-nitrofuran-2-carboxamide
CID 5153997
N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5-nitrofuran-2-carboxamide
CID 24692016
N-(3,5-dimethylphenyl)-5-nitrofuran-2-carboxamide
CID 757048
N-[4-[2-(dimethylamino)propanoylamino]phenyl]-5-nitrofuran-2-carboxamide
CID 155681473
5-nitro-N-[4-(propylsulfamoyl)phenyl]furan-2-carboxamide
CID 17146702
N-(4-methyl-3-nitrophenyl)-5-nitrofuran-2-carboxamide
CID 17146040
N-[4-[(3-chlorobenzoyl)amino]phenyl]-5-nitrofuran-2-carboxamide
CID 3117355
N-(3-aminopropyl)-5-nitrofuran-2-carboxamide
CID 24697621
5-nitro-N-pyridin-1-ium-3-ylfuran-2-carboxamide
CID 4072489

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)phenyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)phenyl]-5-nitrofuran-2-carboxamide (CID 60803071) is N-[4-(3-aminoprop-1-ynyl)phenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)phenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)phenyl]-5-nitrofuran-2-carboxamide is NCC#Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)phenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is JDRMIZBDHHBXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4/c15-9-1-2-10-3-5-11(6-4-10)16-14(18)12-7-8-13(21-12)17(19)20/h3-8H,9,15H2,(H,16,18).
What are the key properties of N-[4-(3-aminoprop-1-ynyl)phenyl]-5-nitrofuran-2-carboxamide?
N-[4-(3-aminoprop-1-ynyl)phenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 285.26 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminoprop-1-ynyl)phenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 60803071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).