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

C13H12ClN3O4 — CID 2894593

IUPACN-[2-(5-chloro-2-nitroanilino)ethyl]furan-2-carboxamide
SMILESO=C(NCCNc1cc(Cl)ccc1[N+](=O)[O-])c1ccco1
InChIInChI=1S/C13H12ClN3O4/c14-9-3-4-11(17(19)20)10(8-9)15-5-6-16-13(18)12-2-1-7-21-12/h1-4,7-8,15H,5-6H2,(H,16,18)
InChIKeyBSZNGSAPJQOMID-UHFFFAOYSA-N
MW309.71 g/mol
LogP2.68
Rot. Bonds6

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

N-[2-(5-chloro-2-nitroanilino)ethyl]furan-2-carboxamide (PubChem CID 2894593) has the molecular formula C13H12ClN3O4 and a molecular weight of 309.71 g/mol. Its IUPAC name is N-[2-(5-chloro-2-nitroanilino)ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2-nitroanilino)ethyl]furan-2-carboxamide
PubChem CID2894593
Molecular FormulaC13H12ClN3O4
Molecular Weight309.71 g/mol
Exact Mass309.05
IUPAC NameN-[2-(5-chloro-2-nitroanilino)ethyl]furan-2-carboxamide
SMILESO=C(NCCNc1cc(Cl)ccc1[N+](=O)[O-])c1ccco1
InChIInChI=1S/C13H12ClN3O4/c14-9-3-4-11(17(19)20)10(8-9)15-5-6-16-13(18)12-2-1-7-21-12/h1-4,7-8,15H,5-6H2,(H,16,18)
InChIKeyBSZNGSAPJQOMID-UHFFFAOYSA-N
XLogP2.68
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 52.68
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-(5-chloro-2-nitroanilino)ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-(5-chloro-2-nitroanilino)ethyl]furan-2-carboxamide (CID 2894593) is N-[2-(5-chloro-2-nitroanilino)ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-2-nitroanilino)ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-(5-chloro-2-nitroanilino)ethyl]furan-2-carboxamide is O=C(NCCNc1cc(Cl)ccc1[N+](=O)[O-])c1ccco1.
What is the InChIKey of N-[2-(5-chloro-2-nitroanilino)ethyl]furan-2-carboxamide?
The InChIKey is BSZNGSAPJQOMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O4/c14-9-3-4-11(17(19)20)10(8-9)15-5-6-16-13(18)12-2-1-7-21-12/h1-4,7-8,15H,5-6H2,(H,16,18).
What are the key properties of N-[2-(5-chloro-2-nitroanilino)ethyl]furan-2-carboxamide?
N-[2-(5-chloro-2-nitroanilino)ethyl]furan-2-carboxamide has a molecular weight of 309.71 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2-nitroanilino)ethyl]furan-2-carboxamide is sourced from PubChem (CID 2894593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).