6-nitro-2-(1-oxaspiro[5.5]undecan-4-ylamino)quinoline-4-carbonitrile

C20H22N4O3 — CID 133377952

IUPAC6-nitro-2-(1-oxaspiro[5.5]undecan-4-ylamino)quinoline-4-carbonitrile
SMILESN#Cc1cc(NC2CCOC3(CCCCC3)C2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C20H22N4O3/c21-13-14-10-19(23-18-5-4-16(24(25)26)11-17(14)18)22-15-6-9-27-20(12-15)7-2-1-3-8-20/h4-5,10-11,15H,1-3,6-9,12H2,(H,22,23)
InChIKeyQADMEWJCQAFRFP-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.31
Rot. Bonds3

About 6-nitro-2-(1-oxaspiro[5.5]undecan-4-ylamino)quinoline-4-carbonitrile

6-nitro-2-(1-oxaspiro[5.5]undecan-4-ylamino)quinoline-4-carbonitrile (PubChem CID 133377952) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 6-nitro-2-(1-oxaspiro[5.5]undecan-4-ylamino)quinoline-4-carbonitrile.

Molecular Properties

Compound Name6-nitro-2-(1-oxaspiro[5.5]undecan-4-ylamino)quinoline-4-carbonitrile
PubChem CID133377952
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name6-nitro-2-(1-oxaspiro[5.5]undecan-4-ylamino)quinoline-4-carbonitrile
SMILESN#Cc1cc(NC2CCOC3(CCCCC3)C2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C20H22N4O3/c21-13-14-10-19(23-18-5-4-16(24(25)26)11-17(14)18)22-15-6-9-27-20(12-15)7-2-1-3-8-20/h4-5,10-11,15H,1-3,6-9,12H2,(H,22,23)
InChIKeyQADMEWJCQAFRFP-UHFFFAOYSA-N
XLogP4.31
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.31
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

2-[(2-cyclopropyloxan-4-yl)amino]-6-nitroquinoline-4-carbonitrile
CID 133473613
N-(4-nitrophenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 133377935
6-methyl-2-(3-nitrophenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-amine
CID 133378040
N-(2,4-dinitrophenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 133378052
6-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]quinoline-4-carbonitrile
CID 133439483
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-pyrimidin-2-ylpiperidin-4-yl)amino]quinoline-4-carbonitrile
CID 133328242
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile
CID 133459187
3-chloro-5-nitro-N-(1-oxaspiro[5.5]undecan-4-yl)pyridin-2-amine
CID 133378045
4-(1-oxaspiro[5.5]undecan-4-ylamino)quinoline-3-carbonitrile
CID 133378036
6-(6-oxaspiro[4.5]decan-9-ylamino)pyridazine-3-carbonitrile
CID 133421174
N-(2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377777

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-(1-oxaspiro[5.5]undecan-4-ylamino)quinoline-4-carbonitrile?
The IUPAC name of 6-nitro-2-(1-oxaspiro[5.5]undecan-4-ylamino)quinoline-4-carbonitrile (CID 133377952) is 6-nitro-2-(1-oxaspiro[5.5]undecan-4-ylamino)quinoline-4-carbonitrile.
What is the SMILES notation for 6-nitro-2-(1-oxaspiro[5.5]undecan-4-ylamino)quinoline-4-carbonitrile?
The canonical SMILES for 6-nitro-2-(1-oxaspiro[5.5]undecan-4-ylamino)quinoline-4-carbonitrile is N#Cc1cc(NC2CCOC3(CCCCC3)C2)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 6-nitro-2-(1-oxaspiro[5.5]undecan-4-ylamino)quinoline-4-carbonitrile?
The InChIKey is QADMEWJCQAFRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c21-13-14-10-19(23-18-5-4-16(24(25)26)11-17(14)18)22-15-6-9-27-20(12-15)7-2-1-3-8-20/h4-5,10-11,15H,1-3,6-9,12H2,(H,22,23).
What are the key properties of 6-nitro-2-(1-oxaspiro[5.5]undecan-4-ylamino)quinoline-4-carbonitrile?
6-nitro-2-(1-oxaspiro[5.5]undecan-4-ylamino)quinoline-4-carbonitrile has a molecular weight of 366.42 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-(1-oxaspiro[5.5]undecan-4-ylamino)quinoline-4-carbonitrile is sourced from PubChem (CID 133377952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).