4-chloro-2-[[2-(3,4-difluoroanilino)-2-oxoethyl]iminomethyl]-6-nitrophenolate

C15H9ClF2N3O4- — CID 7608549

IUPAC4-chloro-2-[[2-(3,4-difluoroanilino)-2-oxoethyl]iminomethyl]-6-nitrophenolate
SMILESO=C(C/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-])Nc1ccc(F)c(F)c1
InChIInChI=1S/C15H10ClF2N3O4/c16-9-3-8(15(23)13(4-9)21(24)25)6-19-7-14(22)20-10-1-2-11(17)12(18)5-10/h1-6,23H,7H2,(H,20,22)/p-1/b19-6+
InChIKeyKEAYHRCGOIKEJL-KPSZGOFPSA-M
MW368.70 g/mol
LogP2.66
Rot. Bonds5

About 4-chloro-2-[[2-(3,4-difluoroanilino)-2-oxoethyl]iminomethyl]-6-nitrophenolate

4-chloro-2-[[2-(3,4-difluoroanilino)-2-oxoethyl]iminomethyl]-6-nitrophenolate (PubChem CID 7608549) has the molecular formula C15H9ClF2N3O4- and a molecular weight of 368.70 g/mol. Its IUPAC name is 4-chloro-2-[[2-(3,4-difluoroanilino)-2-oxoethyl]iminomethyl]-6-nitrophenolate.

Molecular Properties

Compound Name4-chloro-2-[[2-(3,4-difluoroanilino)-2-oxoethyl]iminomethyl]-6-nitrophenolate
PubChem CID7608549
Molecular FormulaC15H9ClF2N3O4-
Molecular Weight368.70 g/mol
Exact Mass368.03
IUPAC Name4-chloro-2-[[2-(3,4-difluoroanilino)-2-oxoethyl]iminomethyl]-6-nitrophenolate
SMILESO=C(C/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-])Nc1ccc(F)c(F)c1
InChIInChI=1S/C15H10ClF2N3O4/c16-9-3-8(15(23)13(4-9)21(24)25)6-19-7-14(22)20-10-1-2-11(17)12(18)5-10/h1-6,23H,7H2,(H,20,22)/p-1/b19-6+
InChIKeyKEAYHRCGOIKEJL-KPSZGOFPSA-M
XLogP2.66
TPSA107.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.70
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 4-chloro-2-[[2-(3,4-difluoroanilino)-2-oxoethyl]iminomethyl]-6-nitrophenolate?
The IUPAC name of 4-chloro-2-[[2-(3,4-difluoroanilino)-2-oxoethyl]iminomethyl]-6-nitrophenolate (CID 7608549) is 4-chloro-2-[[2-(3,4-difluoroanilino)-2-oxoethyl]iminomethyl]-6-nitrophenolate.
What is the SMILES notation for 4-chloro-2-[[2-(3,4-difluoroanilino)-2-oxoethyl]iminomethyl]-6-nitrophenolate?
The canonical SMILES for 4-chloro-2-[[2-(3,4-difluoroanilino)-2-oxoethyl]iminomethyl]-6-nitrophenolate is O=C(C/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-])Nc1ccc(F)c(F)c1.
What is the InChIKey of 4-chloro-2-[[2-(3,4-difluoroanilino)-2-oxoethyl]iminomethyl]-6-nitrophenolate?
The InChIKey is KEAYHRCGOIKEJL-KPSZGOFPSA-M. The full InChI is InChI=1S/C15H10ClF2N3O4/c16-9-3-8(15(23)13(4-9)21(24)25)6-19-7-14(22)20-10-1-2-11(17)12(18)5-10/h1-6,23H,7H2,(H,20,22)/p-1/b19-6+.
What are the key properties of 4-chloro-2-[[2-(3,4-difluoroanilino)-2-oxoethyl]iminomethyl]-6-nitrophenolate?
4-chloro-2-[[2-(3,4-difluoroanilino)-2-oxoethyl]iminomethyl]-6-nitrophenolate has a molecular weight of 368.70 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2-(3,4-difluoroanilino)-2-oxoethyl]iminomethyl]-6-nitrophenolate is sourced from PubChem (CID 7608549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).