methyl 4-anilino-2,3-difluoro-5-nitrobenzoate

C14H10F2N2O4 — CID 87891474

IUPACmethyl 4-anilino-2,3-difluoro-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(Nc2ccccc2)c(F)c1F
InChIInChI=1S/C14H10F2N2O4/c1-22-14(19)9-7-10(18(20)21)13(12(16)11(9)15)17-8-5-3-2-4-6-8/h2-7,17H,1H3
InChIKeyQWNCPWNAGCICAJ-UHFFFAOYSA-N
MW308.24 g/mol
LogP3.40
Rot. Bonds4

About methyl 4-anilino-2,3-difluoro-5-nitrobenzoate

methyl 4-anilino-2,3-difluoro-5-nitrobenzoate (PubChem CID 87891474) has the molecular formula C14H10F2N2O4 and a molecular weight of 308.24 g/mol. Its IUPAC name is methyl 4-anilino-2,3-difluoro-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-anilino-2,3-difluoro-5-nitrobenzoate
PubChem CID87891474
Molecular FormulaC14H10F2N2O4
Molecular Weight308.24 g/mol
Exact Mass308.06
IUPAC Namemethyl 4-anilino-2,3-difluoro-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(Nc2ccccc2)c(F)c1F
InChIInChI=1S/C14H10F2N2O4/c1-22-14(19)9-7-10(18(20)21)13(12(16)11(9)15)17-8-5-3-2-4-6-8/h2-7,17H,1H3
InChIKeyQWNCPWNAGCICAJ-UHFFFAOYSA-N
XLogP3.40
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 53.40
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-anilino-2,3-difluoro-5-nitrobenzoate?
The IUPAC name of methyl 4-anilino-2,3-difluoro-5-nitrobenzoate (CID 87891474) is methyl 4-anilino-2,3-difluoro-5-nitrobenzoate.
What is the SMILES notation for methyl 4-anilino-2,3-difluoro-5-nitrobenzoate?
The canonical SMILES for methyl 4-anilino-2,3-difluoro-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(Nc2ccccc2)c(F)c1F.
What is the InChIKey of methyl 4-anilino-2,3-difluoro-5-nitrobenzoate?
The InChIKey is QWNCPWNAGCICAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2O4/c1-22-14(19)9-7-10(18(20)21)13(12(16)11(9)15)17-8-5-3-2-4-6-8/h2-7,17H,1H3.
What are the key properties of methyl 4-anilino-2,3-difluoro-5-nitrobenzoate?
methyl 4-anilino-2,3-difluoro-5-nitrobenzoate has a molecular weight of 308.24 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-anilino-2,3-difluoro-5-nitrobenzoate is sourced from PubChem (CID 87891474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).