N,N-bis(cyanomethyl)-5-fluoro-2-hydroxybenzamide

C11H8FN3O2 — CID 113281596

IUPACN,N-bis(cyanomethyl)-5-fluoro-2-hydroxybenzamide
SMILESN#CCN(CC#N)C(=O)c1cc(F)ccc1O
InChIInChI=1S/C11H8FN3O2/c12-8-1-2-10(16)9(7-8)11(17)15(5-3-13)6-4-14/h1-2,7,16H,5-6H2
InChIKeyXQSRQIHREAWQDG-UHFFFAOYSA-N
MW233.20 g/mol
LogP1.02
Rot. Bonds3

About N,N-bis(cyanomethyl)-5-fluoro-2-hydroxybenzamide

N,N-bis(cyanomethyl)-5-fluoro-2-hydroxybenzamide (PubChem CID 113281596) has the molecular formula C11H8FN3O2 and a molecular weight of 233.20 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-5-fluoro-2-hydroxybenzamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-5-fluoro-2-hydroxybenzamide
PubChem CID113281596
Molecular FormulaC11H8FN3O2
Molecular Weight233.20 g/mol
Exact Mass233.06
IUPAC NameN,N-bis(cyanomethyl)-5-fluoro-2-hydroxybenzamide
SMILESN#CCN(CC#N)C(=O)c1cc(F)ccc1O
InChIInChI=1S/C11H8FN3O2/c12-8-1-2-10(16)9(7-8)11(17)15(5-3-13)6-4-14/h1-2,7,16H,5-6H2
InChIKeyXQSRQIHREAWQDG-UHFFFAOYSA-N
XLogP1.02
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.20
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(cyanomethyl)-4-fluoro-2-iodobenzamide
CID 60612844
N-(cyanomethyl)-N-ethyl-5-fluoro-2-methylbenzamide
CID 62611797
N,N-bis(cyanomethyl)-2,3-dihydroxybenzamide
CID 114343820
N,N-bis(cyanomethyl)-2-fluoro-5-sulfanylbenzamide
CID 107020704
N-(cyanomethyl)-2-fluoro-4-hydroxy-N-prop-2-ynylbenzamide
CID 114208888
N-(2-aminoethyl)-5-fluoro-2-hydroxy-N-(2,2,2-trifluoroethyl)benzamide
CID 107493495
N-ethyl-5-fluoro-2-hydroxybenzamide
CID 79531934
N-(3-aminopropyl)-5-fluoro-2-hydroxy-N-propylbenzamide
CID 113281479
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-5-fluoro-2-hydroxybenzamide
CID 113281569
2-[bis(cyanomethyl)amino]-5-fluorobenzoic acid
CID 43312964
N-(2-chloroethyl)-5-fluoro-2-hydroxy-N-(2-methoxyethyl)benzamide
CID 113468216
5-fluoro-2-hydroxy-N-(2-hydroxyethyl)benzamide
CID 67742481

Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-5-fluoro-2-hydroxybenzamide?
The IUPAC name of N,N-bis(cyanomethyl)-5-fluoro-2-hydroxybenzamide (CID 113281596) is N,N-bis(cyanomethyl)-5-fluoro-2-hydroxybenzamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-5-fluoro-2-hydroxybenzamide?
The canonical SMILES for N,N-bis(cyanomethyl)-5-fluoro-2-hydroxybenzamide is N#CCN(CC#N)C(=O)c1cc(F)ccc1O.
What is the InChIKey of N,N-bis(cyanomethyl)-5-fluoro-2-hydroxybenzamide?
The InChIKey is XQSRQIHREAWQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O2/c12-8-1-2-10(16)9(7-8)11(17)15(5-3-13)6-4-14/h1-2,7,16H,5-6H2.
What are the key properties of N,N-bis(cyanomethyl)-5-fluoro-2-hydroxybenzamide?
N,N-bis(cyanomethyl)-5-fluoro-2-hydroxybenzamide has a molecular weight of 233.20 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)-5-fluoro-2-hydroxybenzamide is sourced from PubChem (CID 113281596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).