2-[1-(1-benzofuran-2-yl)ethylamino]-5-nitrobenzonitrile

C17H13N3O3 — CID 46827980

IUPAC2-[1-(1-benzofuran-2-yl)ethylamino]-5-nitrobenzonitrile
SMILESCC(Nc1ccc([N+](=O)[O-])cc1C#N)c1cc2ccccc2o1
InChIInChI=1S/C17H13N3O3/c1-11(17-9-12-4-2-3-5-16(12)23-17)19-15-7-6-14(20(21)22)8-13(15)10-18/h2-9,11,19H,1H3
InChIKeyCUESPDHUYJSRCO-UHFFFAOYSA-N
MW307.31 g/mol
LogP4.39
Rot. Bonds4

About 2-[1-(1-benzofuran-2-yl)ethylamino]-5-nitrobenzonitrile

2-[1-(1-benzofuran-2-yl)ethylamino]-5-nitrobenzonitrile (PubChem CID 46827980) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-[1-(1-benzofuran-2-yl)ethylamino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[1-(1-benzofuran-2-yl)ethylamino]-5-nitrobenzonitrile
PubChem CID46827980
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name2-[1-(1-benzofuran-2-yl)ethylamino]-5-nitrobenzonitrile
SMILESCC(Nc1ccc([N+](=O)[O-])cc1C#N)c1cc2ccccc2o1
InChIInChI=1S/C17H13N3O3/c1-11(17-9-12-4-2-3-5-16(12)23-17)19-15-7-6-14(20(21)22)8-13(15)10-18/h2-9,11,19H,1H3
InChIKeyCUESPDHUYJSRCO-UHFFFAOYSA-N
XLogP4.39
TPSA92.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 54.39
H-Bond Donors ≤ 51
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

5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 7922994
2-[1-(5-methylfuran-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43025707
4-[1-(1-benzofuran-2-yl)ethylamino]-3-fluorobenzonitrile
CID 78980854
2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43742440
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(4-nitrophenyl)acetamide
CID 9366397
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-chloro-4-nitrobenzamide
CID 9194067
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-5-nitrobenzonitrile
CID 9183904
2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-5-nitrobenzonitrile
CID 43432184
5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile
CID 29040916
N-[1-(1-benzofuran-2-yl)ethyl]-3-nitropyridin-2-amine
CID 46827983
N-[1-(1-benzofuran-2-yl)ethyl]-2-ethylaniline
CID 43102235
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile
CID 79246356

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzofuran-2-yl)ethylamino]-5-nitrobenzonitrile?
The IUPAC name of 2-[1-(1-benzofuran-2-yl)ethylamino]-5-nitrobenzonitrile (CID 46827980) is 2-[1-(1-benzofuran-2-yl)ethylamino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[1-(1-benzofuran-2-yl)ethylamino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[1-(1-benzofuran-2-yl)ethylamino]-5-nitrobenzonitrile is CC(Nc1ccc([N+](=O)[O-])cc1C#N)c1cc2ccccc2o1.
What is the InChIKey of 2-[1-(1-benzofuran-2-yl)ethylamino]-5-nitrobenzonitrile?
The InChIKey is CUESPDHUYJSRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c1-11(17-9-12-4-2-3-5-16(12)23-17)19-15-7-6-14(20(21)22)8-13(15)10-18/h2-9,11,19H,1H3.
What are the key properties of 2-[1-(1-benzofuran-2-yl)ethylamino]-5-nitrobenzonitrile?
2-[1-(1-benzofuran-2-yl)ethylamino]-5-nitrobenzonitrile has a molecular weight of 307.31 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzofuran-2-yl)ethylamino]-5-nitrobenzonitrile is sourced from PubChem (CID 46827980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).