2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-6-nitroquinoline-4-carbonitrile

C16H12F2N6O2 — CID 133310145

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-6-nitroquinoline-4-carbonitrile
SMILESCN(Cc1nccn1C(F)F)c1cc(C#N)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C16H12F2N6O2/c1-22(9-15-20-4-5-23(15)16(17)18)14-6-10(8-19)12-7-11(24(25)26)2-3-13(12)21-14/h2-7,16H,9H2,1H3
InChIKeyRWSOQVPXNBTISY-UHFFFAOYSA-N
MW358.31 g/mol
LogP3.24
Rot. Bonds5

About 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-6-nitroquinoline-4-carbonitrile

2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-6-nitroquinoline-4-carbonitrile (PubChem CID 133310145) has the molecular formula C16H12F2N6O2 and a molecular weight of 358.31 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-6-nitroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-6-nitroquinoline-4-carbonitrile
PubChem CID133310145
Molecular FormulaC16H12F2N6O2
Molecular Weight358.31 g/mol
Exact Mass358.10
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-6-nitroquinoline-4-carbonitrile
SMILESCN(Cc1nccn1C(F)F)c1cc(C#N)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C16H12F2N6O2/c1-22(9-15-20-4-5-23(15)16(17)18)14-6-10(8-19)12-7-11(24(25)26)2-3-13(12)21-14/h2-7,16H,9H2,1H3
InChIKeyRWSOQVPXNBTISY-UHFFFAOYSA-N
XLogP3.24
TPSA100.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-6-nitroquinoline-4-carbonitrile?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-6-nitroquinoline-4-carbonitrile (CID 133310145) is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-6-nitroquinoline-4-carbonitrile.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-6-nitroquinoline-4-carbonitrile?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-6-nitroquinoline-4-carbonitrile is CN(Cc1nccn1C(F)F)c1cc(C#N)c2cc([N+](=O)[O-])ccc2n1.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-6-nitroquinoline-4-carbonitrile?
The InChIKey is RWSOQVPXNBTISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N6O2/c1-22(9-15-20-4-5-23(15)16(17)18)14-6-10(8-19)12-7-11(24(25)26)2-3-13(12)21-14/h2-7,16H,9H2,1H3.
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-6-nitroquinoline-4-carbonitrile?
2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-6-nitroquinoline-4-carbonitrile has a molecular weight of 358.31 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-6-nitroquinoline-4-carbonitrile is sourced from PubChem (CID 133310145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).