1-[(3-fluoro-5-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile

C13H11FN2O3 — CID 112649529

IUPAC1-[(3-fluoro-5-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile
SMILESN#CC1(Cc2cc(F)cc([N+](=O)[O-])c2)CCCC1=O
InChIInChI=1S/C13H11FN2O3/c14-10-4-9(5-11(6-10)16(18)19)7-13(8-15)3-1-2-12(13)17/h4-6H,1-3,7H2
InChIKeyVFGRKWSQYLKTRD-UHFFFAOYSA-N
MW262.24 g/mol
LogP2.54
Rot. Bonds3

About 1-[(3-fluoro-5-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile

1-[(3-fluoro-5-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile (PubChem CID 112649529) has the molecular formula C13H11FN2O3 and a molecular weight of 262.24 g/mol. Its IUPAC name is 1-[(3-fluoro-5-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3-fluoro-5-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile
PubChem CID112649529
Molecular FormulaC13H11FN2O3
Molecular Weight262.24 g/mol
Exact Mass262.08
IUPAC Name1-[(3-fluoro-5-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile
SMILESN#CC1(Cc2cc(F)cc([N+](=O)[O-])c2)CCCC1=O
InChIInChI=1S/C13H11FN2O3/c14-10-4-9(5-11(6-10)16(18)19)7-13(8-15)3-1-2-12(13)17/h4-6H,1-3,7H2
InChIKeyVFGRKWSQYLKTRD-UHFFFAOYSA-N
XLogP2.54
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

1-[(3-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile
CID 65395035
1-[(3-fluorophenyl)methyl]-2-oxocyclopentane-1-carbonitrile
CID 65392755
1-[(4-methoxy-3-nitrophenyl)methyl]-2-oxocyclohexane-1-carbonitrile
CID 65393367
1-[(3,5-dimethylphenyl)methyl]-2-oxocyclohexane-1-carbonitrile
CID 65394622
1-(chloromethyl)-3-fluoro-5-nitrobenzene
CID 56924386
1-[(2,3-difluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile
CID 65393989
[3-ethyl-1-[(3-fluoro-5-nitrophenyl)methyl]cyclohexyl]methanamine
CID 115981564
3-[(3-fluoro-5-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid
CID 114533695
3-(3-fluoro-5-nitrophenyl)prop-2-ynenitrile
CID 116791045
1-[(5-chlorothiophen-2-yl)methyl]-2-oxocyclopentane-1-carbonitrile
CID 65394836
N-[(3-fluoro-5-nitrophenyl)methyl]piperidin-1-amine
CID 112646860
3-[(3-fluoro-5-nitrophenyl)methoxy]-3-methylpiperidine
CID 107385847

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-5-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile?
The IUPAC name of 1-[(3-fluoro-5-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile (CID 112649529) is 1-[(3-fluoro-5-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[(3-fluoro-5-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile?
The canonical SMILES for 1-[(3-fluoro-5-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile is N#CC1(Cc2cc(F)cc([N+](=O)[O-])c2)CCCC1=O.
What is the InChIKey of 1-[(3-fluoro-5-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile?
The InChIKey is VFGRKWSQYLKTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3/c14-10-4-9(5-11(6-10)16(18)19)7-13(8-15)3-1-2-12(13)17/h4-6H,1-3,7H2.
What are the key properties of 1-[(3-fluoro-5-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile?
1-[(3-fluoro-5-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile has a molecular weight of 262.24 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-5-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile is sourced from PubChem (CID 112649529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).