N-[2-(furan-2-yl)ethyl]-6-nitro-1H-benzimidazol-2-amine

C13H12N4O3 — CID 78911147

IUPACN-[2-(furan-2-yl)ethyl]-6-nitro-1H-benzimidazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCCc3ccco3)[nH]c2c1
InChIInChI=1S/C13H12N4O3/c18-17(19)9-3-4-11-12(8-9)16-13(15-11)14-6-5-10-2-1-7-20-10/h1-4,7-8H,5-6H2,(H2,14,15,16)
InChIKeyLALSDLFQQQKHRH-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.72
Rot. Bonds5

About N-[2-(furan-2-yl)ethyl]-6-nitro-1H-benzimidazol-2-amine

N-[2-(furan-2-yl)ethyl]-6-nitro-1H-benzimidazol-2-amine (PubChem CID 78911147) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is N-[2-(furan-2-yl)ethyl]-6-nitro-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[2-(furan-2-yl)ethyl]-6-nitro-1H-benzimidazol-2-amine
PubChem CID78911147
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC NameN-[2-(furan-2-yl)ethyl]-6-nitro-1H-benzimidazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCCc3ccco3)[nH]c2c1
InChIInChI=1S/C13H12N4O3/c18-17(19)9-3-4-11-12(8-9)16-13(15-11)14-6-5-10-2-1-7-20-10/h1-4,7-8H,5-6H2,(H2,14,15,16)
InChIKeyLALSDLFQQQKHRH-UHFFFAOYSA-N
XLogP2.72
TPSA96.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.72
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

N-[2-(furan-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine
CID 79881702
N-(2-methoxyethyl)-6-nitro-1H-benzimidazol-2-amine
CID 78911169
N-(3-cyclopentylpropyl)-6-nitro-1H-benzimidazol-2-amine
CID 106012835
6-nitro-N-[2-(oxan-2-yl)ethyl]-1H-benzimidazol-2-amine
CID 107094551
6-nitro-N-(2,3,3-trimethylbutyl)-1H-benzimidazol-2-amine
CID 83144546
6-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1H-benzimidazol-2-amine
CID 104973003
3-N-[2-(furan-2-yl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80804045
N-[2-(furan-2-yl)ethyl]-3-methyl-5-nitroaniline
CID 112649053
N-[2-(furan-2-yl)ethyl]-6-nitropyridin-3-amine
CID 60631962
2-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol
CID 107094506
4-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol
CID 107094499
N-(4-tert-butylphenyl)-6-nitro-1H-benzimidazol-2-amine
CID 70691011

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-yl)ethyl]-6-nitro-1H-benzimidazol-2-amine?
The IUPAC name of N-[2-(furan-2-yl)ethyl]-6-nitro-1H-benzimidazol-2-amine (CID 78911147) is N-[2-(furan-2-yl)ethyl]-6-nitro-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[2-(furan-2-yl)ethyl]-6-nitro-1H-benzimidazol-2-amine?
The canonical SMILES for N-[2-(furan-2-yl)ethyl]-6-nitro-1H-benzimidazol-2-amine is O=[N+]([O-])c1ccc2nc(NCCc3ccco3)[nH]c2c1.
What is the InChIKey of N-[2-(furan-2-yl)ethyl]-6-nitro-1H-benzimidazol-2-amine?
The InChIKey is LALSDLFQQQKHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c18-17(19)9-3-4-11-12(8-9)16-13(15-11)14-6-5-10-2-1-7-20-10/h1-4,7-8H,5-6H2,(H2,14,15,16).
What are the key properties of N-[2-(furan-2-yl)ethyl]-6-nitro-1H-benzimidazol-2-amine?
N-[2-(furan-2-yl)ethyl]-6-nitro-1H-benzimidazol-2-amine has a molecular weight of 272.26 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-yl)ethyl]-6-nitro-1H-benzimidazol-2-amine is sourced from PubChem (CID 78911147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).