2-chloro-3-(2-fluoro-5-nitrophenyl)propanamide

C9H8ClFN2O3 — CID 104513116

IUPAC2-chloro-3-(2-fluoro-5-nitrophenyl)propanamide
SMILESNC(=O)C(Cl)Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C9H8ClFN2O3/c10-7(9(12)14)4-5-3-6(13(15)16)1-2-8(5)11/h1-3,7H,4H2,(H2,12,14)
InChIKeyUGXAANMJJUSYAK-UHFFFAOYSA-N
MW246.62 g/mol
LogP1.37
Rot. Bonds4

About 2-chloro-3-(2-fluoro-5-nitrophenyl)propanamide

2-chloro-3-(2-fluoro-5-nitrophenyl)propanamide (PubChem CID 104513116) has the molecular formula C9H8ClFN2O3 and a molecular weight of 246.62 g/mol. Its IUPAC name is 2-chloro-3-(2-fluoro-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-chloro-3-(2-fluoro-5-nitrophenyl)propanamide
PubChem CID104513116
Molecular FormulaC9H8ClFN2O3
Molecular Weight246.62 g/mol
Exact Mass246.02
IUPAC Name2-chloro-3-(2-fluoro-5-nitrophenyl)propanamide
SMILESNC(=O)C(Cl)Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C9H8ClFN2O3/c10-7(9(12)14)4-5-3-6(13(15)16)1-2-8(5)11/h1-3,7H,4H2,(H2,12,14)
InChIKeyUGXAANMJJUSYAK-UHFFFAOYSA-N
XLogP1.37
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.62
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-(5-fluoro-2-nitrophenyl)propanamide
CID 104513275
tert-butyl 2-[(2-fluoro-5-nitrophenyl)methyl]-3-oxobutanoate
CID 155487649
[1-[(1S)-1-amino-2-(2-fluoro-5-nitrophenyl)ethyl]cyclopropyl]methanol
CID 67235226
CID 90126367
CID 90126367
ethyl 2-chloro-3-(2-methyl-5-nitrophenyl)propanoate
CID 83194771
3-[(2-fluoro-5-nitrophenyl)methylsulfanyl]propanamide
CID 138012759
(2-fluoro-5-nitrophenyl)methyl-methylcarbamic acid
CID 122652855
2-(2-fluoro-5-nitrophenyl)acetaldehyde
CID 87087844
1-(2-fluoro-5-nitrophenyl)-N-methylmethanamine
CID 82669041
4-(2-fluoro-5-nitrophenyl)but-3-ynamide
CID 170473463
1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
CID 91702423
1-O-butyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
CID 91702626

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(2-fluoro-5-nitrophenyl)propanamide?
The IUPAC name of 2-chloro-3-(2-fluoro-5-nitrophenyl)propanamide (CID 104513116) is 2-chloro-3-(2-fluoro-5-nitrophenyl)propanamide.
What is the SMILES notation for 2-chloro-3-(2-fluoro-5-nitrophenyl)propanamide?
The canonical SMILES for 2-chloro-3-(2-fluoro-5-nitrophenyl)propanamide is NC(=O)C(Cl)Cc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-chloro-3-(2-fluoro-5-nitrophenyl)propanamide?
The InChIKey is UGXAANMJJUSYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN2O3/c10-7(9(12)14)4-5-3-6(13(15)16)1-2-8(5)11/h1-3,7H,4H2,(H2,12,14).
What are the key properties of 2-chloro-3-(2-fluoro-5-nitrophenyl)propanamide?
2-chloro-3-(2-fluoro-5-nitrophenyl)propanamide has a molecular weight of 246.62 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2-fluoro-5-nitrophenyl)propanamide is sourced from PubChem (CID 104513116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).