2-[chloro(difluoro)methyl]-6-methoxy-4-oxo-1H-quinoline-3-carbonitrile

C12H7ClF2N2O2 — CID 949523

IUPAC2-[chloro(difluoro)methyl]-6-methoxy-4-oxo-1H-quinoline-3-carbonitrile
SMILESCOc1ccc2[nH]c(C(F)(F)Cl)c(C#N)c(=O)c2c1
InChIInChI=1S/C12H7ClF2N2O2/c1-19-6-2-3-9-7(4-6)10(18)8(5-16)11(17-9)12(13,14)15/h2-4H,1H3,(H,17,18)
InChIKeyDPPINEDVHHADMX-UHFFFAOYSA-N
MW284.65 g/mol
LogP2.70
Rot. Bonds2

About 2-[chloro(difluoro)methyl]-6-methoxy-4-oxo-1H-quinoline-3-carbonitrile

2-[chloro(difluoro)methyl]-6-methoxy-4-oxo-1H-quinoline-3-carbonitrile (PubChem CID 949523) has the molecular formula C12H7ClF2N2O2 and a molecular weight of 284.65 g/mol. Its IUPAC name is 2-[chloro(difluoro)methyl]-6-methoxy-4-oxo-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[chloro(difluoro)methyl]-6-methoxy-4-oxo-1H-quinoline-3-carbonitrile
PubChem CID949523
Molecular FormulaC12H7ClF2N2O2
Molecular Weight284.65 g/mol
Exact Mass284.02
IUPAC Name2-[chloro(difluoro)methyl]-6-methoxy-4-oxo-1H-quinoline-3-carbonitrile
SMILESCOc1ccc2[nH]c(C(F)(F)Cl)c(C#N)c(=O)c2c1
InChIInChI=1S/C12H7ClF2N2O2/c1-19-6-2-3-9-7(4-6)10(18)8(5-16)11(17-9)12(13,14)15/h2-4H,1H3,(H,17,18)
InChIKeyDPPINEDVHHADMX-UHFFFAOYSA-N
XLogP2.70
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.65
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[chloro(difluoro)methyl]-6-methoxy-4-oxo-1H-quinoline-3-carbonitrile?
The IUPAC name of 2-[chloro(difluoro)methyl]-6-methoxy-4-oxo-1H-quinoline-3-carbonitrile (CID 949523) is 2-[chloro(difluoro)methyl]-6-methoxy-4-oxo-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-[chloro(difluoro)methyl]-6-methoxy-4-oxo-1H-quinoline-3-carbonitrile?
The canonical SMILES for 2-[chloro(difluoro)methyl]-6-methoxy-4-oxo-1H-quinoline-3-carbonitrile is COc1ccc2[nH]c(C(F)(F)Cl)c(C#N)c(=O)c2c1.
What is the InChIKey of 2-[chloro(difluoro)methyl]-6-methoxy-4-oxo-1H-quinoline-3-carbonitrile?
The InChIKey is DPPINEDVHHADMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF2N2O2/c1-19-6-2-3-9-7(4-6)10(18)8(5-16)11(17-9)12(13,14)15/h2-4H,1H3,(H,17,18).
What are the key properties of 2-[chloro(difluoro)methyl]-6-methoxy-4-oxo-1H-quinoline-3-carbonitrile?
2-[chloro(difluoro)methyl]-6-methoxy-4-oxo-1H-quinoline-3-carbonitrile has a molecular weight of 284.65 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(difluoro)methyl]-6-methoxy-4-oxo-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 949523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).