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

C14H13N3O3 — CID 43025707

IUPAC2-[1-(5-methylfuran-2-yl)ethylamino]-5-nitrobenzonitrile
SMILESCc1ccc(C(C)Nc2ccc([N+](=O)[O-])cc2C#N)o1
InChIInChI=1S/C14H13N3O3/c1-9-3-6-14(20-9)10(2)16-13-5-4-12(17(18)19)7-11(13)8-15/h3-7,10,16H,1-2H3
InChIKeyXPDOAFZRDGXQBE-UHFFFAOYSA-N
MW271.28 g/mol
LogP3.54
Rot. Bonds4

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

2-[1-(5-methylfuran-2-yl)ethylamino]-5-nitrobenzonitrile (PubChem CID 43025707) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-[1-(5-methylfuran-2-yl)ethylamino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[1-(5-methylfuran-2-yl)ethylamino]-5-nitrobenzonitrile
PubChem CID43025707
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name2-[1-(5-methylfuran-2-yl)ethylamino]-5-nitrobenzonitrile
SMILESCc1ccc(C(C)Nc2ccc([N+](=O)[O-])cc2C#N)o1
InChIInChI=1S/C14H13N3O3/c1-9-3-6-14(20-9)10(2)16-13-5-4-12(17(18)19)7-11(13)8-15/h3-7,10,16H,1-2H3
InChIKeyXPDOAFZRDGXQBE-UHFFFAOYSA-N
XLogP3.54
TPSA92.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.54
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

2-fluoro-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroaniline
CID 43719162
2-[1-(1-benzofuran-2-yl)ethylamino]-5-nitrobenzonitrile
CID 46827980
5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 7922994
2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43742440
2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-5-nitrobenzonitrile
CID 43432184
4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
CID 43718730
2-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]amino]-5-nitrobenzonitrile
CID 25345829
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-5-nitrobenzonitrile
CID 9183904
2-[1-(2-methoxy-5-methylphenyl)ethylamino]-5-nitrobenzonitrile
CID 51210495
N-[1-(5-methylfuran-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 43025711
5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile
CID 29040916
N-[(1R)-1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine
CID 30994278

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-methylfuran-2-yl)ethylamino]-5-nitrobenzonitrile?
The IUPAC name of 2-[1-(5-methylfuran-2-yl)ethylamino]-5-nitrobenzonitrile (CID 43025707) is 2-[1-(5-methylfuran-2-yl)ethylamino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[1-(5-methylfuran-2-yl)ethylamino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[1-(5-methylfuran-2-yl)ethylamino]-5-nitrobenzonitrile is Cc1ccc(C(C)Nc2ccc([N+](=O)[O-])cc2C#N)o1.
What is the InChIKey of 2-[1-(5-methylfuran-2-yl)ethylamino]-5-nitrobenzonitrile?
The InChIKey is XPDOAFZRDGXQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-9-3-6-14(20-9)10(2)16-13-5-4-12(17(18)19)7-11(13)8-15/h3-7,10,16H,1-2H3.
What are the key properties of 2-[1-(5-methylfuran-2-yl)ethylamino]-5-nitrobenzonitrile?
2-[1-(5-methylfuran-2-yl)ethylamino]-5-nitrobenzonitrile has a molecular weight of 271.28 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-methylfuran-2-yl)ethylamino]-5-nitrobenzonitrile is sourced from PubChem (CID 43025707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).