1-[(5-chloro-4-fluoro-2-nitroanilino)methyl]cyclopropane-1-carboxylic acid

C11H10ClFN2O4 — CID 114089190

IUPAC1-[(5-chloro-4-fluoro-2-nitroanilino)methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CNc2cc(Cl)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C11H10ClFN2O4/c12-6-3-8(9(15(18)19)4-7(6)13)14-5-11(1-2-11)10(16)17/h3-4,14H,1-2,5H2,(H,16,17)
InChIKeyYHVZTMKVBXOBIE-UHFFFAOYSA-N
MW288.66 g/mol
LogP2.66
Rot. Bonds5

About 1-[(5-chloro-4-fluoro-2-nitroanilino)methyl]cyclopropane-1-carboxylic acid

1-[(5-chloro-4-fluoro-2-nitroanilino)methyl]cyclopropane-1-carboxylic acid (PubChem CID 114089190) has the molecular formula C11H10ClFN2O4 and a molecular weight of 288.66 g/mol. Its IUPAC name is 1-[(5-chloro-4-fluoro-2-nitroanilino)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-4-fluoro-2-nitroanilino)methyl]cyclopropane-1-carboxylic acid
PubChem CID114089190
Molecular FormulaC11H10ClFN2O4
Molecular Weight288.66 g/mol
Exact Mass288.03
IUPAC Name1-[(5-chloro-4-fluoro-2-nitroanilino)methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CNc2cc(Cl)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C11H10ClFN2O4/c12-6-3-8(9(15(18)19)4-7(6)13)14-5-11(1-2-11)10(16)17/h3-4,14H,1-2,5H2,(H,16,17)
InChIKeyYHVZTMKVBXOBIE-UHFFFAOYSA-N
XLogP2.66
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.66
LogP ≤ 52.66
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-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 113334501
1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433287
[1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexyl]methanol
CID 103967307
1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 66077805
1-[(2-fluoro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433256
1-[(2-chloro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433293
1-[(4-iodo-2-nitroanilino)methyl]cyclobutane-1-carboxylic acid
CID 113311123
1-[(2-fluoro-6-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 112740585
1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436204
1-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436134
1-[(5-methyl-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433281
3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 66077361

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-4-fluoro-2-nitroanilino)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(5-chloro-4-fluoro-2-nitroanilino)methyl]cyclopropane-1-carboxylic acid (CID 114089190) is 1-[(5-chloro-4-fluoro-2-nitroanilino)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-4-fluoro-2-nitroanilino)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-4-fluoro-2-nitroanilino)methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CNc2cc(Cl)c(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[(5-chloro-4-fluoro-2-nitroanilino)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is YHVZTMKVBXOBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN2O4/c12-6-3-8(9(15(18)19)4-7(6)13)14-5-11(1-2-11)10(16)17/h3-4,14H,1-2,5H2,(H,16,17).
What are the key properties of 1-[(5-chloro-4-fluoro-2-nitroanilino)methyl]cyclopropane-1-carboxylic acid?
1-[(5-chloro-4-fluoro-2-nitroanilino)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 288.66 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-4-fluoro-2-nitroanilino)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 114089190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).