(3E)-3-[(5-bromofuran-2-yl)methylidene]-5-nitro-1H-indol-2-one

C13H7BrN2O4 — CID 46233682

IUPAC(3E)-3-[(5-bromofuran-2-yl)methylidene]-5-nitro-1H-indol-2-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2/C1=C\c1ccc(Br)o1
InChIInChI=1S/C13H7BrN2O4/c14-12-4-2-8(20-12)6-10-9-5-7(16(18)19)1-3-11(9)15-13(10)17/h1-6H,(H,15,17)/b10-6+
InChIKeyPCDCHPFMFNSMBF-UXBLZVDNSA-N
MW335.11 g/mol
LogP3.44
Rot. Bonds2

About (3E)-3-[(5-bromofuran-2-yl)methylidene]-5-nitro-1H-indol-2-one

(3E)-3-[(5-bromofuran-2-yl)methylidene]-5-nitro-1H-indol-2-one (PubChem CID 46233682) has the molecular formula C13H7BrN2O4 and a molecular weight of 335.11 g/mol. Its IUPAC name is (3E)-3-[(5-bromofuran-2-yl)methylidene]-5-nitro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(5-bromofuran-2-yl)methylidene]-5-nitro-1H-indol-2-one
PubChem CID46233682
Molecular FormulaC13H7BrN2O4
Molecular Weight335.11 g/mol
Exact Mass333.96
IUPAC Name(3E)-3-[(5-bromofuran-2-yl)methylidene]-5-nitro-1H-indol-2-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2/C1=C\c1ccc(Br)o1
InChIInChI=1S/C13H7BrN2O4/c14-12-4-2-8(20-12)6-10-9-5-7(16(18)19)1-3-11(9)15-13(10)17/h1-6H,(H,15,17)/b10-6+
InChIKeyPCDCHPFMFNSMBF-UXBLZVDNSA-N
XLogP3.44
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.11
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(5-bromofuran-2-yl)methylidene]-5-nitro-1H-indol-2-one?
The IUPAC name of (3E)-3-[(5-bromofuran-2-yl)methylidene]-5-nitro-1H-indol-2-one (CID 46233682) is (3E)-3-[(5-bromofuran-2-yl)methylidene]-5-nitro-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(5-bromofuran-2-yl)methylidene]-5-nitro-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(5-bromofuran-2-yl)methylidene]-5-nitro-1H-indol-2-one is O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C\c1ccc(Br)o1.
What is the InChIKey of (3E)-3-[(5-bromofuran-2-yl)methylidene]-5-nitro-1H-indol-2-one?
The InChIKey is PCDCHPFMFNSMBF-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H7BrN2O4/c14-12-4-2-8(20-12)6-10-9-5-7(16(18)19)1-3-11(9)15-13(10)17/h1-6H,(H,15,17)/b10-6+.
What are the key properties of (3E)-3-[(5-bromofuran-2-yl)methylidene]-5-nitro-1H-indol-2-one?
(3E)-3-[(5-bromofuran-2-yl)methylidene]-5-nitro-1H-indol-2-one has a molecular weight of 335.11 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(5-bromofuran-2-yl)methylidene]-5-nitro-1H-indol-2-one is sourced from PubChem (CID 46233682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).