2-cyano-N-(3-fluoro-5-nitrophenyl)pentanamide

C12H12FN3O3 — CID 107335262

IUPAC2-cyano-N-(3-fluoro-5-nitrophenyl)pentanamide
SMILESCCCC(C#N)C(=O)Nc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H12FN3O3/c1-2-3-8(7-14)12(17)15-10-4-9(13)5-11(6-10)16(18)19/h4-6,8H,2-3H2,1H3,(H,15,17)
InChIKeyOHENSQUGAQWGSI-UHFFFAOYSA-N
MW265.24 g/mol
LogP2.61
Rot. Bonds5

About 2-cyano-N-(3-fluoro-5-nitrophenyl)pentanamide

2-cyano-N-(3-fluoro-5-nitrophenyl)pentanamide (PubChem CID 107335262) has the molecular formula C12H12FN3O3 and a molecular weight of 265.24 g/mol. Its IUPAC name is 2-cyano-N-(3-fluoro-5-nitrophenyl)pentanamide.

Molecular Properties

Compound Name2-cyano-N-(3-fluoro-5-nitrophenyl)pentanamide
PubChem CID107335262
Molecular FormulaC12H12FN3O3
Molecular Weight265.24 g/mol
Exact Mass265.09
IUPAC Name2-cyano-N-(3-fluoro-5-nitrophenyl)pentanamide
SMILESCCCC(C#N)C(=O)Nc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H12FN3O3/c1-2-3-8(7-14)12(17)15-10-4-9(13)5-11(6-10)16(18)19/h4-6,8H,2-3H2,1H3,(H,15,17)
InChIKeyOHENSQUGAQWGSI-UHFFFAOYSA-N
XLogP2.61
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 52.61
H-Bond Donors ≤ 51
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

N-(3-fluoro-5-nitrophenyl)-2-methylpropanamide
CID 107335340
N-(3-fluoro-5-nitrophenyl)propanamide
CID 107335364
N-(cyanomethyl)-N'-(3-fluoro-5-nitrophenyl)oxamide
CID 107335260
(2S)-2-amino-N-(3-fluoro-5-nitrophenyl)-4-methylpentanamide
CID 107335024
3-fluoro-5-nitro-N-pentan-2-ylaniline
CID 60876122
3-fluoro-5-nitro-N-pentan-3-ylaniline
CID 60875735
4-[(3-fluoro-5-nitrophenyl)carbamoylamino]pentanoic acid
CID 107335440
2-cyano-N-(2-methyl-3-nitrophenyl)pentanamide
CID 107810831
3-fluoro-N-hex-1-yn-3-yl-5-nitrobenzamide
CID 103528571
N-(3-fluoro-5-nitrophenyl)-2-methoxy-2-methylpropanamide
CID 107335345
4-amino-N-(3-fluoro-5-nitrophenyl)-3-methoxybutanamide
CID 107334980
(2S)-2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829546

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3-fluoro-5-nitrophenyl)pentanamide?
The IUPAC name of 2-cyano-N-(3-fluoro-5-nitrophenyl)pentanamide (CID 107335262) is 2-cyano-N-(3-fluoro-5-nitrophenyl)pentanamide.
What is the SMILES notation for 2-cyano-N-(3-fluoro-5-nitrophenyl)pentanamide?
The canonical SMILES for 2-cyano-N-(3-fluoro-5-nitrophenyl)pentanamide is CCCC(C#N)C(=O)Nc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-cyano-N-(3-fluoro-5-nitrophenyl)pentanamide?
The InChIKey is OHENSQUGAQWGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3/c1-2-3-8(7-14)12(17)15-10-4-9(13)5-11(6-10)16(18)19/h4-6,8H,2-3H2,1H3,(H,15,17).
What are the key properties of 2-cyano-N-(3-fluoro-5-nitrophenyl)pentanamide?
2-cyano-N-(3-fluoro-5-nitrophenyl)pentanamide has a molecular weight of 265.24 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3-fluoro-5-nitrophenyl)pentanamide is sourced from PubChem (CID 107335262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).