3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enamide

C9H7FN2O4 — CID 169482372

IUPAC3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enamide
SMILESNC(=O)C=Cc1cc([N+](=O)[O-])c(O)cc1F
InChIInChI=1S/C9H7FN2O4/c10-6-4-8(13)7(12(15)16)3-5(6)1-2-9(11)14/h1-4,13H,(H2,11,14)
InChIKeyBJUSFFVHFQFKDF-UHFFFAOYSA-N
MW226.16 g/mol
LogP0.94
Rot. Bonds3

About 3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enamide

3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enamide (PubChem CID 169482372) has the molecular formula C9H7FN2O4 and a molecular weight of 226.16 g/mol. Its IUPAC name is 3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enamide
PubChem CID169482372
Molecular FormulaC9H7FN2O4
Molecular Weight226.16 g/mol
Exact Mass226.04
IUPAC Name3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enamide
SMILESNC(=O)C=Cc1cc([N+](=O)[O-])c(O)cc1F
InChIInChI=1S/C9H7FN2O4/c10-6-4-8(13)7(12(15)16)3-5(6)1-2-9(11)14/h1-4,13H,(H2,11,14)
InChIKeyBJUSFFVHFQFKDF-UHFFFAOYSA-N
XLogP0.94
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.16
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enoic acid
CID 169460868
methyl 4-(3-amino-3-oxoprop-1-enyl)-5-fluoro-2-nitrobenzoate
CID 169482654
(Z)-3-(2-hydroxy-3,4-dimethyl-5-nitrophenyl)prop-2-enamide
CID 170877724
(E)-3-(3-hydroxy-4-nitrophenyl)prop-2-enamide
CID 21184793
(E)-3-(5-hydroxy-2-nitrophenyl)prop-2-enamide
CID 70400933
ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate
CID 169480851
3-(2-amino-5-methyl-4-nitrophenyl)prop-2-enamide
CID 169482303
9H-fluoren-9-ylmethyl N-[3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enyl]carbamate
CID 169470233
4-hydroxy-2,5-dinitrobenzaldehyde
CID 118176049
4-hydroxy-2-methyl-5-nitrobenzaldehyde
CID 86664213
2-bromo-1-(2-fluoro-4-hydroxy-5-nitrophenyl)ethanone
CID 171021355
3-(7-fluoroquinolin-6-yl)prop-2-enamide
CID 169482434

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enamide?
The IUPAC name of 3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enamide (CID 169482372) is 3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enamide?
The canonical SMILES for 3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enamide is NC(=O)C=Cc1cc([N+](=O)[O-])c(O)cc1F.
What is the InChIKey of 3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enamide?
The InChIKey is BJUSFFVHFQFKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O4/c10-6-4-8(13)7(12(15)16)3-5(6)1-2-9(11)14/h1-4,13H,(H2,11,14).
What are the key properties of 3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enamide?
3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enamide has a molecular weight of 226.16 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 169482372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).