N-(1-cyano-2-oxoethenyl)-N-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]formamide

C14H10F2N2O2 — CID 22862753

IUPACN-(1-cyano-2-oxoethenyl)-N-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]formamide
SMILESN#CC(=C=O)N(C=O)[C@H]1CCc2c(F)cc(F)cc2C1
InChIInChI=1S/C14H10F2N2O2/c15-10-3-9-4-11(1-2-13(9)14(16)5-10)18(8-20)12(6-17)7-19/h3,5,8,11H,1-2,4H2/t11-/m0/s1
InChIKeyLJCWRPHABXAIIA-NSHDSACASA-N
MW276.24 g/mol
LogP1.52
Rot. Bonds3

About N-(1-cyano-2-oxoethenyl)-N-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]formamide

N-(1-cyano-2-oxoethenyl)-N-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]formamide (PubChem CID 22862753) has the molecular formula C14H10F2N2O2 and a molecular weight of 276.24 g/mol. Its IUPAC name is N-(1-cyano-2-oxoethenyl)-N-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]formamide.

Molecular Properties

Compound NameN-(1-cyano-2-oxoethenyl)-N-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]formamide
PubChem CID22862753
Molecular FormulaC14H10F2N2O2
Molecular Weight276.24 g/mol
Exact Mass276.07
IUPAC NameN-(1-cyano-2-oxoethenyl)-N-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]formamide
SMILESN#CC(=C=O)N(C=O)[C@H]1CCc2c(F)cc(F)cc2C1
InChIInChI=1S/C14H10F2N2O2/c15-10-3-9-4-11(1-2-13(9)14(16)5-10)18(8-20)12(6-17)7-19/h3,5,8,11H,1-2,4H2/t11-/m0/s1
InChIKeyLJCWRPHABXAIIA-NSHDSACASA-N
XLogP1.52
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-2-oxoethenyl)-N-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]formamide?
The IUPAC name of N-(1-cyano-2-oxoethenyl)-N-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]formamide (CID 22862753) is N-(1-cyano-2-oxoethenyl)-N-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]formamide.
What is the SMILES notation for N-(1-cyano-2-oxoethenyl)-N-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]formamide?
The canonical SMILES for N-(1-cyano-2-oxoethenyl)-N-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]formamide is N#CC(=C=O)N(C=O)[C@H]1CCc2c(F)cc(F)cc2C1.
What is the InChIKey of N-(1-cyano-2-oxoethenyl)-N-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]formamide?
The InChIKey is LJCWRPHABXAIIA-NSHDSACASA-N. The full InChI is InChI=1S/C14H10F2N2O2/c15-10-3-9-4-11(1-2-13(9)14(16)5-10)18(8-20)12(6-17)7-19/h3,5,8,11H,1-2,4H2/t11-/m0/s1.
What are the key properties of N-(1-cyano-2-oxoethenyl)-N-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]formamide?
N-(1-cyano-2-oxoethenyl)-N-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]formamide has a molecular weight of 276.24 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-2-oxoethenyl)-N-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]formamide is sourced from PubChem (CID 22862753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).