1-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid

C12H11FN2O5 — CID 115449966

IUPAC1-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CC1)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H11FN2O5/c13-9-5-7(15(19)20)1-2-8(9)10(16)14-6-12(3-4-12)11(17)18/h1-2,5H,3-4,6H2,(H,14,16)(H,17,18)
InChIKeyFWDWPUQYRLRTKV-UHFFFAOYSA-N
MW282.23 g/mol
LogP1.33
Rot. Bonds5

About 1-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid

1-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115449966) has the molecular formula C12H11FN2O5 and a molecular weight of 282.23 g/mol. Its IUPAC name is 1-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115449966
Molecular FormulaC12H11FN2O5
Molecular Weight282.23 g/mol
Exact Mass282.07
IUPAC Name1-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CC1)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H11FN2O5/c13-9-5-7(15(19)20)1-2-8(9)10(16)14-6-12(3-4-12)11(17)18/h1-2,5H,3-4,6H2,(H,14,16)(H,17,18)
InChIKeyFWDWPUQYRLRTKV-UHFFFAOYSA-N
XLogP1.33
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.23
LogP ≤ 51.33
H-Bond Donors ≤ 52
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-[[(2-methyl-4-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81369838
1-[[(2-fluoro-4-hydroxybenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 107675104
1-[[(4-amino-2-fluorobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 107794783
1-[(2-fluoro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433256
2-fluoro-N-(5-hydroxypentyl)-4-nitrobenzamide
CID 107318410
3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66167285
2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65215598
N-(2-amino-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide
CID 115301155
4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438527
3-(2-fluoro-4-nitrophenyl)-3-oxopropanoic acid
CID 67768369
N-[(E)-4-chlorobut-2-enyl]-2-fluoro-4-nitrobenzamide
CID 81429757
N-(2-bromo-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide
CID 113275950

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid (CID 115449966) is 1-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid is O=C(NCC1(C(=O)O)CC1)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 1-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is FWDWPUQYRLRTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O5/c13-9-5-7(15(19)20)1-2-8(9)10(16)14-6-12(3-4-12)11(17)18/h1-2,5H,3-4,6H2,(H,14,16)(H,17,18).
What are the key properties of 1-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid?
1-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 282.23 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115449966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).