2-(2,2-dimethylpropylamino)-6-nitroquinoline-3-carbonitrile

C15H16N4O2 — CID 154505380

IUPAC2-(2,2-dimethylpropylamino)-6-nitroquinoline-3-carbonitrile
SMILESCC(C)(C)CNc1nc2ccc([N+](=O)[O-])cc2cc1C#N
InChIInChI=1S/C15H16N4O2/c1-15(2,3)9-17-14-11(8-16)6-10-7-12(19(20)21)4-5-13(10)18-14/h4-7H,9H2,1-3H3,(H,17,18)
InChIKeyVPOBPFZCKMJGGG-UHFFFAOYSA-N
MW284.32 g/mol
LogP3.47
Rot. Bonds3

About 2-(2,2-dimethylpropylamino)-6-nitroquinoline-3-carbonitrile

2-(2,2-dimethylpropylamino)-6-nitroquinoline-3-carbonitrile (PubChem CID 154505380) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-(2,2-dimethylpropylamino)-6-nitroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(2,2-dimethylpropylamino)-6-nitroquinoline-3-carbonitrile
PubChem CID154505380
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name2-(2,2-dimethylpropylamino)-6-nitroquinoline-3-carbonitrile
SMILESCC(C)(C)CNc1nc2ccc([N+](=O)[O-])cc2cc1C#N
InChIInChI=1S/C15H16N4O2/c1-15(2,3)9-17-14-11(8-16)6-10-7-12(19(20)21)4-5-13(10)18-14/h4-7H,9H2,1-3H3,(H,17,18)
InChIKeyVPOBPFZCKMJGGG-UHFFFAOYSA-N
XLogP3.47
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.47
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropylamino)-6-nitroquinoline-3-carbonitrile?
The IUPAC name of 2-(2,2-dimethylpropylamino)-6-nitroquinoline-3-carbonitrile (CID 154505380) is 2-(2,2-dimethylpropylamino)-6-nitroquinoline-3-carbonitrile.
What is the SMILES notation for 2-(2,2-dimethylpropylamino)-6-nitroquinoline-3-carbonitrile?
The canonical SMILES for 2-(2,2-dimethylpropylamino)-6-nitroquinoline-3-carbonitrile is CC(C)(C)CNc1nc2ccc([N+](=O)[O-])cc2cc1C#N.
What is the InChIKey of 2-(2,2-dimethylpropylamino)-6-nitroquinoline-3-carbonitrile?
The InChIKey is VPOBPFZCKMJGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-15(2,3)9-17-14-11(8-16)6-10-7-12(19(20)21)4-5-13(10)18-14/h4-7H,9H2,1-3H3,(H,17,18).
What are the key properties of 2-(2,2-dimethylpropylamino)-6-nitroquinoline-3-carbonitrile?
2-(2,2-dimethylpropylamino)-6-nitroquinoline-3-carbonitrile has a molecular weight of 284.32 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropylamino)-6-nitroquinoline-3-carbonitrile is sourced from PubChem (CID 154505380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).