6-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]quinoline-4-carbonitrile

C18H20N4O3 — CID 133439483

IUPAC6-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]quinoline-4-carbonitrile
SMILESCC1(C)CC(Nc2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)C(C)(C)O1
InChIInChI=1S/C18H20N4O3/c1-17(2)9-15(18(3,4)25-17)21-16-7-11(10-19)13-8-12(22(23)24)5-6-14(13)20-16/h5-8,15H,9H2,1-4H3,(H,20,21)
InChIKeyHADBGGRUEMGMHF-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.77
Rot. Bonds3

About 6-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]quinoline-4-carbonitrile

6-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]quinoline-4-carbonitrile (PubChem CID 133439483) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 6-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]quinoline-4-carbonitrile.

Molecular Properties

Compound Name6-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]quinoline-4-carbonitrile
PubChem CID133439483
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name6-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]quinoline-4-carbonitrile
SMILESCC1(C)CC(Nc2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)C(C)(C)O1
InChIInChI=1S/C18H20N4O3/c1-17(2)9-15(18(3,4)25-17)21-16-7-11(10-19)13-8-12(22(23)24)5-6-14(13)20-16/h5-8,15H,9H2,1-4H3,(H,20,21)
InChIKeyHADBGGRUEMGMHF-UHFFFAOYSA-N
XLogP3.77
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile
CID 79912062
2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-nitroquinoline-4-carbonitrile
CID 100894404
6-nitro-2-(1-oxaspiro[5.5]undecan-4-ylamino)quinoline-4-carbonitrile
CID 133377952
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile
CID 133459187
2-[(2,2-dimethylcyclopropyl)amino]quinoline-4-carbonitrile
CID 63885823
2-[(2-cyclopropyloxan-4-yl)amino]-6-nitroquinoline-4-carbonitrile
CID 133473613
2-[(1-methoxycyclobutyl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133459984
6-nitro-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]quinoline-4-carbonitrile
CID 133328242
2-[[(2S)-1-hydroxybutan-2-yl]amino]-6-nitroquinoline-4-carbonitrile
CID 133434507
2-(4-methoxybutylamino)-6-nitroquinoline-4-carbonitrile
CID 133317091
2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile
CID 133321647
3-[(4-cyano-6-nitroquinolin-2-yl)amino]-2,2-dimethylpropanamide
CID 133318104

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]quinoline-4-carbonitrile?
The IUPAC name of 6-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]quinoline-4-carbonitrile (CID 133439483) is 6-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]quinoline-4-carbonitrile.
What is the SMILES notation for 6-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]quinoline-4-carbonitrile?
The canonical SMILES for 6-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]quinoline-4-carbonitrile is CC1(C)CC(Nc2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)C(C)(C)O1.
What is the InChIKey of 6-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]quinoline-4-carbonitrile?
The InChIKey is HADBGGRUEMGMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-17(2)9-15(18(3,4)25-17)21-16-7-11(10-19)13-8-12(22(23)24)5-6-14(13)20-16/h5-8,15H,9H2,1-4H3,(H,20,21).
What are the key properties of 6-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]quinoline-4-carbonitrile?
6-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]quinoline-4-carbonitrile has a molecular weight of 340.38 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]quinoline-4-carbonitrile is sourced from PubChem (CID 133439483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).