methyl 5-chloro-2-(4-fluoro-2-nitroanilino)benzoate

C14H10ClFN2O4 — CID 151968543

IUPACmethyl 5-chloro-2-(4-fluoro-2-nitroanilino)benzoate
SMILESCOC(=O)c1cc(Cl)ccc1Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClFN2O4/c1-22-14(19)10-6-8(15)2-4-11(10)17-12-5-3-9(16)7-13(12)18(20)21/h2-7,17H,1H3
InChIKeyUAEDGIWORLZHKO-UHFFFAOYSA-N
MW324.70 g/mol
LogP3.92
Rot. Bonds4

About methyl 5-chloro-2-(4-fluoro-2-nitroanilino)benzoate

methyl 5-chloro-2-(4-fluoro-2-nitroanilino)benzoate (PubChem CID 151968543) has the molecular formula C14H10ClFN2O4 and a molecular weight of 324.70 g/mol. Its IUPAC name is methyl 5-chloro-2-(4-fluoro-2-nitroanilino)benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-(4-fluoro-2-nitroanilino)benzoate
PubChem CID151968543
Molecular FormulaC14H10ClFN2O4
Molecular Weight324.70 g/mol
Exact Mass324.03
IUPAC Namemethyl 5-chloro-2-(4-fluoro-2-nitroanilino)benzoate
SMILESCOC(=O)c1cc(Cl)ccc1Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClFN2O4/c1-22-14(19)10-6-8(15)2-4-11(10)17-12-5-3-9(16)7-13(12)18(20)21/h2-7,17H,1H3
InChIKeyUAEDGIWORLZHKO-UHFFFAOYSA-N
XLogP3.92
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.70
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(4-chloro-2-nitroanilino)-5-fluorobenzoic acid
CID 139392419
5-chloro-N-(4-fluoro-2-nitrophenyl)-2-methoxybenzamide
CID 56827700
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
5-chloro-N-(4-fluoro-2-methylphenyl)-2-nitrobenzamide
CID 8866239
4-(4-chloro-2-iodoanilino)-3-nitrobenzoic acid
CID 107636167
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7483993
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
N-(4-bromo-2-nitrophenyl)-4-chloro-2-fluoroaniline
CID 63463983
1-[4-(2,4-dichloroanilino)-3-nitrophenyl]ethanone
CID 100567038
1-[2-(5-chloro-2-nitrophenoxy)-5-fluorophenyl]ethanone
CID 62305700
methyl 5-chloro-2-[(5-nitrofuran-2-yl)methylamino]benzoate
CID 43779971
methyl 5-chloro-2-[[6-(4-chloro-2-methoxycarbonylphenoxy)-5-nitro-2-pyridinyl]oxy]benzoate
CID 2741452

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-(4-fluoro-2-nitroanilino)benzoate?
The IUPAC name of methyl 5-chloro-2-(4-fluoro-2-nitroanilino)benzoate (CID 151968543) is methyl 5-chloro-2-(4-fluoro-2-nitroanilino)benzoate.
What is the SMILES notation for methyl 5-chloro-2-(4-fluoro-2-nitroanilino)benzoate?
The canonical SMILES for methyl 5-chloro-2-(4-fluoro-2-nitroanilino)benzoate is COC(=O)c1cc(Cl)ccc1Nc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 5-chloro-2-(4-fluoro-2-nitroanilino)benzoate?
The InChIKey is UAEDGIWORLZHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O4/c1-22-14(19)10-6-8(15)2-4-11(10)17-12-5-3-9(16)7-13(12)18(20)21/h2-7,17H,1H3.
What are the key properties of methyl 5-chloro-2-(4-fluoro-2-nitroanilino)benzoate?
methyl 5-chloro-2-(4-fluoro-2-nitroanilino)benzoate has a molecular weight of 324.70 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-(4-fluoro-2-nitroanilino)benzoate is sourced from PubChem (CID 151968543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).