3-N-[2-(furan-2-yl)ethyl]-5-nitrobenzene-1,3-diamine

C12H13N3O3 — CID 80804045

IUPAC3-N-[2-(furan-2-yl)ethyl]-5-nitrobenzene-1,3-diamine
SMILESNc1cc(NCCc2ccco2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O3/c13-9-6-10(8-11(7-9)15(16)17)14-4-3-12-2-1-5-18-12/h1-2,5-8,14H,3-4,13H2
InChIKeyZPEQLTMESKKWQW-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.42
Rot. Bonds5

About 3-N-[2-(furan-2-yl)ethyl]-5-nitrobenzene-1,3-diamine

3-N-[2-(furan-2-yl)ethyl]-5-nitrobenzene-1,3-diamine (PubChem CID 80804045) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-N-[2-(furan-2-yl)ethyl]-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-(furan-2-yl)ethyl]-5-nitrobenzene-1,3-diamine
PubChem CID80804045
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3-N-[2-(furan-2-yl)ethyl]-5-nitrobenzene-1,3-diamine
SMILESNc1cc(NCCc2ccco2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O3/c13-9-6-10(8-11(7-9)15(16)17)14-4-3-12-2-1-5-18-12/h1-2,5-8,14H,3-4,13H2
InChIKeyZPEQLTMESKKWQW-UHFFFAOYSA-N
XLogP2.42
TPSA94.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(furan-2-yl)ethyl]-3-methyl-5-nitroaniline
CID 112649053
N-[2-(furan-2-yl)ethyl]-3-nitro-5-propoxyaniline
CID 80732757
3-N-[2-(furan-2-yl)ethyl]benzene-1,3-diamine
CID 61469743
5-N-[2-(furan-2-yl)ethyl]pyridine-3,5-diamine
CID 104533462
N-[2-(furan-2-yl)ethyl]-6-nitropyridin-3-amine
CID 60631962
3-(3-amino-5-nitroanilino)propan-1-ol
CID 80772379
3-N-butyl-5-nitrobenzene-1,3-diamine
CID 80785572
4-amino-N-[2-(furan-2-yl)ethyl]-2-nitrobenzenesulfonamide
CID 62158762
3-(3-amino-5-nitroanilino)-N-methylpropanamide
CID 80819210
4-bromo-N-[2-(furan-2-yl)ethyl]-2-nitroaniline
CID 55362529
N-[2-(furan-2-yl)ethyl]-6-nitro-1H-benzimidazol-2-amine
CID 78911147
N-[2-(furan-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine
CID 79881702

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(furan-2-yl)ethyl]-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[2-(furan-2-yl)ethyl]-5-nitrobenzene-1,3-diamine (CID 80804045) is 3-N-[2-(furan-2-yl)ethyl]-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[2-(furan-2-yl)ethyl]-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[2-(furan-2-yl)ethyl]-5-nitrobenzene-1,3-diamine is Nc1cc(NCCc2ccco2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-[2-(furan-2-yl)ethyl]-5-nitrobenzene-1,3-diamine?
The InChIKey is ZPEQLTMESKKWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c13-9-6-10(8-11(7-9)15(16)17)14-4-3-12-2-1-5-18-12/h1-2,5-8,14H,3-4,13H2.
What are the key properties of 3-N-[2-(furan-2-yl)ethyl]-5-nitrobenzene-1,3-diamine?
3-N-[2-(furan-2-yl)ethyl]-5-nitrobenzene-1,3-diamine has a molecular weight of 247.25 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(furan-2-yl)ethyl]-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80804045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).