[(1-methyl-2-oxoindol-3-ylidene)amino] 2-chloro-4,5-difluorobenzoate

C16H9ClF2N2O3 — CID 1366324

IUPAC[(1-methyl-2-oxoindol-3-ylidene)amino] 2-chloro-4,5-difluorobenzoate
SMILESCN1C(=O)C(=NOC(=O)c2cc(F)c(F)cc2Cl)c2ccccc21
InChIInChI=1S/C16H9ClF2N2O3/c1-21-13-5-3-2-4-8(13)14(15(21)22)20-24-16(23)9-6-11(18)12(19)7-10(9)17/h2-7H,1H3
InChIKeyZQEPDZSTXJEQRR-UHFFFAOYSA-N
MW350.71 g/mol
LogP3.16
Rot. Bonds2

About [(1-methyl-2-oxoindol-3-ylidene)amino] 2-chloro-4,5-difluorobenzoate

[(1-methyl-2-oxoindol-3-ylidene)amino] 2-chloro-4,5-difluorobenzoate (PubChem CID 1366324) has the molecular formula C16H9ClF2N2O3 and a molecular weight of 350.71 g/mol. Its IUPAC name is [(1-methyl-2-oxoindol-3-ylidene)amino] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[(1-methyl-2-oxoindol-3-ylidene)amino] 2-chloro-4,5-difluorobenzoate
PubChem CID1366324
Molecular FormulaC16H9ClF2N2O3
Molecular Weight350.71 g/mol
Exact Mass350.03
IUPAC Name[(1-methyl-2-oxoindol-3-ylidene)amino] 2-chloro-4,5-difluorobenzoate
SMILESCN1C(=O)C(=NOC(=O)c2cc(F)c(F)cc2Cl)c2ccccc21
InChIInChI=1S/C16H9ClF2N2O3/c1-21-13-5-3-2-4-8(13)14(15(21)22)20-24-16(23)9-6-11(18)12(19)7-10(9)17/h2-7H,1H3
InChIKeyZQEPDZSTXJEQRR-UHFFFAOYSA-N
XLogP3.16
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.71
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(1-methyl-2-oxoindol-3-ylidene)amino] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [(1-methyl-2-oxoindol-3-ylidene)amino] 2-chloro-4,5-difluorobenzoate (CID 1366324) is [(1-methyl-2-oxoindol-3-ylidene)amino] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [(1-methyl-2-oxoindol-3-ylidene)amino] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [(1-methyl-2-oxoindol-3-ylidene)amino] 2-chloro-4,5-difluorobenzoate is CN1C(=O)C(=NOC(=O)c2cc(F)c(F)cc2Cl)c2ccccc21.
What is the InChIKey of [(1-methyl-2-oxoindol-3-ylidene)amino] 2-chloro-4,5-difluorobenzoate?
The InChIKey is ZQEPDZSTXJEQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF2N2O3/c1-21-13-5-3-2-4-8(13)14(15(21)22)20-24-16(23)9-6-11(18)12(19)7-10(9)17/h2-7H,1H3.
What are the key properties of [(1-methyl-2-oxoindol-3-ylidene)amino] 2-chloro-4,5-difluorobenzoate?
[(1-methyl-2-oxoindol-3-ylidene)amino] 2-chloro-4,5-difluorobenzoate has a molecular weight of 350.71 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-methyl-2-oxoindol-3-ylidene)amino] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 1366324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).