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

C13H13N3O4 — CID 2952270

IUPACN-[2-(4-nitroanilino)ethyl]furan-2-carboxamide
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccco1
InChIInChI=1S/C13H13N3O4/c17-13(12-2-1-9-20-12)15-8-7-14-10-3-5-11(6-4-10)16(18)19/h1-6,9,14H,7-8H2,(H,15,17)
InChIKeyPFAUFOBYFVSYOJ-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.03
Rot. Bonds6

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

N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide (PubChem CID 2952270) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-nitroanilino)ethyl]furan-2-carboxamide
PubChem CID2952270
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC NameN-[2-(4-nitroanilino)ethyl]furan-2-carboxamide
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccco1
InChIInChI=1S/C13H13N3O4/c17-13(12-2-1-9-20-12)15-8-7-14-10-3-5-11(6-4-10)16(18)19/h1-6,9,14H,7-8H2,(H,15,17)
InChIKeyPFAUFOBYFVSYOJ-UHFFFAOYSA-N
XLogP2.03
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide (CID 2952270) is N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide is O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccco1.
What is the InChIKey of N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide?
The InChIKey is PFAUFOBYFVSYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c17-13(12-2-1-9-20-12)15-8-7-14-10-3-5-11(6-4-10)16(18)19/h1-6,9,14H,7-8H2,(H,15,17).
What are the key properties of N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide?
N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide has a molecular weight of 275.26 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide is sourced from PubChem (CID 2952270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).