1-[(2-fluoro-6-nitroanilino)methyl]cyclopropane-1-carboxylic acid

C11H11FN2O4 — CID 112740585

IUPAC1-[(2-fluoro-6-nitroanilino)methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CNc2c(F)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C11H11FN2O4/c12-7-2-1-3-8(14(17)18)9(7)13-6-11(4-5-11)10(15)16/h1-3,13H,4-6H2,(H,15,16)
InChIKeyBXNGEMVAZLCPHZ-UHFFFAOYSA-N
MW254.22 g/mol
LogP2.01
Rot. Bonds5

About 1-[(2-fluoro-6-nitroanilino)methyl]cyclopropane-1-carboxylic acid

1-[(2-fluoro-6-nitroanilino)methyl]cyclopropane-1-carboxylic acid (PubChem CID 112740585) has the molecular formula C11H11FN2O4 and a molecular weight of 254.22 g/mol. Its IUPAC name is 1-[(2-fluoro-6-nitroanilino)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluoro-6-nitroanilino)methyl]cyclopropane-1-carboxylic acid
PubChem CID112740585
Molecular FormulaC11H11FN2O4
Molecular Weight254.22 g/mol
Exact Mass254.07
IUPAC Name1-[(2-fluoro-6-nitroanilino)methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CNc2c(F)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C11H11FN2O4/c12-7-2-1-3-8(14(17)18)9(7)13-6-11(4-5-11)10(15)16/h1-3,13H,4-6H2,(H,15,16)
InChIKeyBXNGEMVAZLCPHZ-UHFFFAOYSA-N
XLogP2.01
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 52.01
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

3-(2-fluoro-6-nitroanilino)propanoic acid
CID 23111109
3-(2-fluoro-6-nitroanilino)-2-hydroxy-2-methylpropanoic acid
CID 122061038
1-[(5-chloro-4-fluoro-2-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 114089190
4-[(2-fluoro-6-nitroanilino)methyl]benzamide
CID 81306059
3-(2-fluoro-6-nitroanilino)-2,2-dimethylpropan-1-ol
CID 81411575
4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81310612
1-[[(2-methyl-6-nitrophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450102
N-(2-fluoro-6-nitrophenyl)-2-methoxy-2-methylpropanamide
CID 103029215
2,6-difluoro-4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81305609
2-(1-aminocyclohexyl)-N-(2-fluoro-6-nitrophenyl)acetamide
CID 81307584
1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433287
1-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113312206

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-6-nitroanilino)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(2-fluoro-6-nitroanilino)methyl]cyclopropane-1-carboxylic acid (CID 112740585) is 1-[(2-fluoro-6-nitroanilino)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-fluoro-6-nitroanilino)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(2-fluoro-6-nitroanilino)methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CNc2c(F)cccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[(2-fluoro-6-nitroanilino)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is BXNGEMVAZLCPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O4/c12-7-2-1-3-8(14(17)18)9(7)13-6-11(4-5-11)10(15)16/h1-3,13H,4-6H2,(H,15,16).
What are the key properties of 1-[(2-fluoro-6-nitroanilino)methyl]cyclopropane-1-carboxylic acid?
1-[(2-fluoro-6-nitroanilino)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 254.22 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-6-nitroanilino)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 112740585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).