(3E)-3-[(2-bromophenyl)methylidene]-6-chloro-5-nitro-1H-indol-2-one

C15H8BrClN2O3 — CID 43068024

IUPAC(3E)-3-[(2-bromophenyl)methylidene]-6-chloro-5-nitro-1H-indol-2-one
SMILESO=C1Nc2cc(Cl)c([N+](=O)[O-])cc2/C1=C\c1ccccc1Br
InChIInChI=1S/C15H8BrClN2O3/c16-11-4-2-1-3-8(11)5-10-9-6-14(19(21)22)12(17)7-13(9)18-15(10)20/h1-7H,(H,18,20)/b10-5+
InChIKeyFDOPQTAXBLIQKS-BJMVGYQFSA-N
MW379.60 g/mol
LogP4.50
Rot. Bonds2

About (3E)-3-[(2-bromophenyl)methylidene]-6-chloro-5-nitro-1H-indol-2-one

(3E)-3-[(2-bromophenyl)methylidene]-6-chloro-5-nitro-1H-indol-2-one (PubChem CID 43068024) has the molecular formula C15H8BrClN2O3 and a molecular weight of 379.60 g/mol. Its IUPAC name is (3E)-3-[(2-bromophenyl)methylidene]-6-chloro-5-nitro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(2-bromophenyl)methylidene]-6-chloro-5-nitro-1H-indol-2-one
PubChem CID43068024
Molecular FormulaC15H8BrClN2O3
Molecular Weight379.60 g/mol
Exact Mass377.94
IUPAC Name(3E)-3-[(2-bromophenyl)methylidene]-6-chloro-5-nitro-1H-indol-2-one
SMILESO=C1Nc2cc(Cl)c([N+](=O)[O-])cc2/C1=C\c1ccccc1Br
InChIInChI=1S/C15H8BrClN2O3/c16-11-4-2-1-3-8(11)5-10-9-6-14(19(21)22)12(17)7-13(9)18-15(10)20/h1-7H,(H,18,20)/b10-5+
InChIKeyFDOPQTAXBLIQKS-BJMVGYQFSA-N
XLogP4.50
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.60
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(3E)-6-chloro-3-[(4-fluorophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 43068039
(3E)-3-[(4-bromothiophen-2-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one
CID 43071473
(3E)-6-chloro-3-[(4-methyl-3-nitrophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 43071469
(3E)-3-[(2-bromophenyl)methylidene]-1H-indol-2-one
CID 47102912
(3Z)-5-bromo-3-[(2-chlorophenyl)methylidene]-1H-indol-2-one
CID 46504697
(3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one
CID 2357006
(3Z)-3-[(1-benzylpyrazol-4-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one
CID 47029662
methyl 4-[(E)-(6-chloro-5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzoate
CID 43068023
(3E)-3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-1H-indol-2-one
CID 6363126
(3E)-5-chloro-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one
CID 2688437
2-[(2-bromophenyl)methylidene]-5,6-dichloroindene-1,3-dione
CID 13163076
(3E)-6-chloro-3-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-nitro-1H-indol-2-one
CID 43068017

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2-bromophenyl)methylidene]-6-chloro-5-nitro-1H-indol-2-one?
The IUPAC name of (3E)-3-[(2-bromophenyl)methylidene]-6-chloro-5-nitro-1H-indol-2-one (CID 43068024) is (3E)-3-[(2-bromophenyl)methylidene]-6-chloro-5-nitro-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(2-bromophenyl)methylidene]-6-chloro-5-nitro-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(2-bromophenyl)methylidene]-6-chloro-5-nitro-1H-indol-2-one is O=C1Nc2cc(Cl)c([N+](=O)[O-])cc2/C1=C\c1ccccc1Br.
What is the InChIKey of (3E)-3-[(2-bromophenyl)methylidene]-6-chloro-5-nitro-1H-indol-2-one?
The InChIKey is FDOPQTAXBLIQKS-BJMVGYQFSA-N. The full InChI is InChI=1S/C15H8BrClN2O3/c16-11-4-2-1-3-8(11)5-10-9-6-14(19(21)22)12(17)7-13(9)18-15(10)20/h1-7H,(H,18,20)/b10-5+.
What are the key properties of (3E)-3-[(2-bromophenyl)methylidene]-6-chloro-5-nitro-1H-indol-2-one?
(3E)-3-[(2-bromophenyl)methylidene]-6-chloro-5-nitro-1H-indol-2-one has a molecular weight of 379.60 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-bromophenyl)methylidene]-6-chloro-5-nitro-1H-indol-2-one is sourced from PubChem (CID 43068024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).