1-[(2,6-difluoro-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid

C11H8F2N2O5 — CID 79773753

IUPAC1-[(2,6-difluoro-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CC1)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C11H8F2N2O5/c12-5-1-2-6(15(19)20)8(13)7(5)9(16)14-11(3-4-11)10(17)18/h1-2H,3-4H2,(H,14,16)(H,17,18)
InChIKeyJCELMFOLPJLPRT-UHFFFAOYSA-N
MW286.19 g/mol
LogP1.22
Rot. Bonds4

About 1-[(2,6-difluoro-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid

1-[(2,6-difluoro-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid (PubChem CID 79773753) has the molecular formula C11H8F2N2O5 and a molecular weight of 286.19 g/mol. Its IUPAC name is 1-[(2,6-difluoro-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,6-difluoro-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid
PubChem CID79773753
Molecular FormulaC11H8F2N2O5
Molecular Weight286.19 g/mol
Exact Mass286.04
IUPAC Name1-[(2,6-difluoro-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CC1)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C11H8F2N2O5/c12-5-1-2-6(15(19)20)8(13)7(5)9(16)14-11(3-4-11)10(17)18/h1-2H,3-4H2,(H,14,16)(H,17,18)
InChIKeyJCELMFOLPJLPRT-UHFFFAOYSA-N
XLogP1.22
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 51.22
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

N-(1-ethylcyclobutyl)-2,6-difluoro-3-nitrobenzamide
CID 107122310
2,6-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide
CID 107122299
[(2,6-difluoro-3-nitrobenzoyl)amino]urea
CID 79772861
3-[(2,6-difluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 79773538
2,6-difluoro-3-nitro-N-[(1-propylcyclopropyl)methyl]benzamide
CID 103762271
2,6-difluoro-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 103742620
2,6-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide
CID 114751387
N-[(1-cyclopropylcyclopropyl)methyl]-2,6-difluoro-3-nitrobenzamide
CID 103839394
3-(2,6-difluoro-3-nitrophenyl)-3-oxopropanoic acid
CID 170887010
1-(2,3-difluoro-6-nitroanilino)cyclopentane-1-carboxylic acid
CID 62533137
N-(3-aminocyclobutyl)-2,6-difluoro-3-nitrobenzamide
CID 79773263
N-(2-aminocyclopropyl)-2,6-difluoro-3-nitrobenzamide
CID 79773195

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluoro-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(2,6-difluoro-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid (CID 79773753) is 1-[(2,6-difluoro-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,6-difluoro-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(2,6-difluoro-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid is O=C(NC1(C(=O)O)CC1)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of 1-[(2,6-difluoro-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid?
The InChIKey is JCELMFOLPJLPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O5/c12-5-1-2-6(15(19)20)8(13)7(5)9(16)14-11(3-4-11)10(17)18/h1-2H,3-4H2,(H,14,16)(H,17,18).
What are the key properties of 1-[(2,6-difluoro-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid?
1-[(2,6-difluoro-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid has a molecular weight of 286.19 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluoro-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 79773753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).