(2E)-4,6-dihydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one

C17H10N2O6 — CID 69004702

IUPAC(2E)-4,6-dihydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one
SMILESO=C1/C(=C\c2c[nH]c3cc([N+](=O)[O-])ccc23)Oc2cc(O)cc(O)c21
InChIInChI=1S/C17H10N2O6/c20-10-5-13(21)16-14(6-10)25-15(17(16)22)3-8-7-18-12-4-9(19(23)24)1-2-11(8)12/h1-7,18,20-21H/b15-3+
InChIKeyHAHJTRWTTQUEHZ-CRKCGEKBSA-N
MW338.28 g/mol
LogP3.10
Rot. Bonds2

About (2E)-4,6-dihydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one

(2E)-4,6-dihydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one (PubChem CID 69004702) has the molecular formula C17H10N2O6 and a molecular weight of 338.28 g/mol. Its IUPAC name is (2E)-4,6-dihydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2E)-4,6-dihydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one
PubChem CID69004702
Molecular FormulaC17H10N2O6
Molecular Weight338.28 g/mol
Exact Mass338.05
IUPAC Name(2E)-4,6-dihydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one
SMILESO=C1/C(=C\c2c[nH]c3cc([N+](=O)[O-])ccc23)Oc2cc(O)cc(O)c21
InChIInChI=1S/C17H10N2O6/c20-10-5-13(21)16-14(6-10)25-15(17(16)22)3-8-7-18-12-4-9(19(23)24)1-2-11(8)12/h1-7,18,20-21H/b15-3+
InChIKeyHAHJTRWTTQUEHZ-CRKCGEKBSA-N
XLogP3.10
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one
CID 71278728
(2E)-2-[(7-chloro-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 69003359
4-[[(2Z)-6-hydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid
CID 71278492
2-[(4-fluorophenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 71395967
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 6123196
(2Z)-2-[[2-(4-fluorophenyl)-1H-indol-3-yl]methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 44554910
(2Z)-4,6-dihydroxy-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 90676895
(2E)-2-[(5-chloro-2-methyl-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 69001293
(2Z)-6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride
CID 86681927
1-chloro-4-(6-nitro-1H-indol-3-yl)but-3-en-2-one
CID 77040039
3-bromo-6-nitro-1H-indole
CID 14707934
3-methyl-7-nitro-1H-quinolin-4-one
CID 10560102

Frequently Asked Questions

What is the IUPAC name of (2E)-4,6-dihydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2E)-4,6-dihydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one (CID 69004702) is (2E)-4,6-dihydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2E)-4,6-dihydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2E)-4,6-dihydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one is O=C1/C(=C\c2c[nH]c3cc([N+](=O)[O-])ccc23)Oc2cc(O)cc(O)c21.
What is the InChIKey of (2E)-4,6-dihydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one?
The InChIKey is HAHJTRWTTQUEHZ-CRKCGEKBSA-N. The full InChI is InChI=1S/C17H10N2O6/c20-10-5-13(21)16-14(6-10)25-15(17(16)22)3-8-7-18-12-4-9(19(23)24)1-2-11(8)12/h1-7,18,20-21H/b15-3+.
What are the key properties of (2E)-4,6-dihydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one?
(2E)-4,6-dihydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one has a molecular weight of 338.28 g/mol, XLogP of 3.10, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4,6-dihydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 69004702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).