5-nitro-2-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethylamino]benzonitrile

C18H16N4O3 — CID 47054391

IUPAC5-nitro-2-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethylamino]benzonitrile
SMILESCC(Nc1ccc([N+](=O)[O-])cc1C#N)c1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C18H16N4O3/c1-11(12-2-5-16-13(8-12)3-7-18(23)21-16)20-17-6-4-15(22(24)25)9-14(17)10-19/h2,4-6,8-9,11,20H,3,7H2,1H3,(H,21,23)
InChIKeyLVLWJMFLBVLYBA-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.52
Rot. Bonds4

About 5-nitro-2-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethylamino]benzonitrile

5-nitro-2-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethylamino]benzonitrile (PubChem CID 47054391) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 5-nitro-2-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethylamino]benzonitrile
PubChem CID47054391
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name5-nitro-2-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethylamino]benzonitrile
SMILESCC(Nc1ccc([N+](=O)[O-])cc1C#N)c1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C18H16N4O3/c1-11(12-2-5-16-13(8-12)3-7-18(23)21-16)20-17-6-4-15(22(24)25)9-14(17)10-19/h2,4-6,8-9,11,20H,3,7H2,1H3,(H,21,23)
InChIKeyLVLWJMFLBVLYBA-UHFFFAOYSA-N
XLogP3.52
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.52
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

6-[1-(4-bromo-2-nitroanilino)ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 78897834
5-nitro-2-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile
CID 94146976
2-fluoro-6-[[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]amino]benzonitrile
CID 94432750
5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 7922994
6-[(1S)-1-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 97020909
2-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]amino]-5-nitrobenzonitrile
CID 25345829
5-[(1R)-1-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one
CID 94182842
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-5-nitrobenzonitrile
CID 9183904
2-[1-(5-methylfuran-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43025707
8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione
CID 5252616
2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43742440
2-amino-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)acetonitrile
CID 116851011

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethylamino]benzonitrile?
The IUPAC name of 5-nitro-2-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethylamino]benzonitrile (CID 47054391) is 5-nitro-2-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethylamino]benzonitrile.
What is the SMILES notation for 5-nitro-2-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethylamino]benzonitrile?
The canonical SMILES for 5-nitro-2-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethylamino]benzonitrile is CC(Nc1ccc([N+](=O)[O-])cc1C#N)c1ccc2c(c1)CCC(=O)N2.
What is the InChIKey of 5-nitro-2-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethylamino]benzonitrile?
The InChIKey is LVLWJMFLBVLYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-11(12-2-5-16-13(8-12)3-7-18(23)21-16)20-17-6-4-15(22(24)25)9-14(17)10-19/h2,4-6,8-9,11,20H,3,7H2,1H3,(H,21,23).
What are the key properties of 5-nitro-2-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethylamino]benzonitrile?
5-nitro-2-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethylamino]benzonitrile has a molecular weight of 336.35 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethylamino]benzonitrile is sourced from PubChem (CID 47054391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).