(8E)-8-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2,6-dihydropyrrolo[3,2-e]benzotriazol-7-one

C15H8Br2N4O2 — CID 135581576

IUPAC(8E)-8-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2,6-dihydropyrrolo[3,2-e]benzotriazol-7-one
SMILESO=C1Nc2ccc3n[nH]nc3c2/C1=C\c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C15H8Br2N4O2/c16-8-4-6(5-9(17)14(8)22)3-7-12-10(18-15(7)23)1-2-11-13(12)20-21-19-11/h1-5,22H,(H,18,23)(H,19,20,21)/b7-3+
InChIKeyMQVZFDLJCXFLFC-XVNBXDOJSA-N
MW436.06 g/mol
LogP3.68
Rot. Bonds1

About (8E)-8-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2,6-dihydropyrrolo[3,2-e]benzotriazol-7-one

(8E)-8-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2,6-dihydropyrrolo[3,2-e]benzotriazol-7-one (PubChem CID 135581576) has the molecular formula C15H8Br2N4O2 and a molecular weight of 436.06 g/mol. Its IUPAC name is (8E)-8-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2,6-dihydropyrrolo[3,2-e]benzotriazol-7-one.

Molecular Properties

Compound Name(8E)-8-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2,6-dihydropyrrolo[3,2-e]benzotriazol-7-one
PubChem CID135581576
Molecular FormulaC15H8Br2N4O2
Molecular Weight436.06 g/mol
Exact Mass433.90
IUPAC Name(8E)-8-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2,6-dihydropyrrolo[3,2-e]benzotriazol-7-one
SMILESO=C1Nc2ccc3n[nH]nc3c2/C1=C\c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C15H8Br2N4O2/c16-8-4-6(5-9(17)14(8)22)3-7-12-10(18-15(7)23)1-2-11-13(12)20-21-19-11/h1-5,22H,(H,18,23)(H,19,20,21)/b7-3+
InChIKeyMQVZFDLJCXFLFC-XVNBXDOJSA-N
XLogP3.68
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.06
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
CID 118714393
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,4-dichlorophenyl)-1H-indol-2-one
CID 54524274
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one
CID 54457732
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one
CID 72608342
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-pyridin-3-yl-1H-indol-2-one;hydrochloride
CID 56667992
5-bromo-3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57099549
(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 6091635
5-bromo-3-[(3,5-dimethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57254091
5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 78472496
(3Z)-5-(2-anilino-1,3-thiazol-4-yl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 87889913
5-bromo-3-[(2-chloro-4-hydroxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57038682
(5Z)-2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 10598795

Frequently Asked Questions

What is the IUPAC name of (8E)-8-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2,6-dihydropyrrolo[3,2-e]benzotriazol-7-one?
The IUPAC name of (8E)-8-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2,6-dihydropyrrolo[3,2-e]benzotriazol-7-one (CID 135581576) is (8E)-8-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2,6-dihydropyrrolo[3,2-e]benzotriazol-7-one.
What is the SMILES notation for (8E)-8-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2,6-dihydropyrrolo[3,2-e]benzotriazol-7-one?
The canonical SMILES for (8E)-8-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2,6-dihydropyrrolo[3,2-e]benzotriazol-7-one is O=C1Nc2ccc3n[nH]nc3c2/C1=C\c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of (8E)-8-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2,6-dihydropyrrolo[3,2-e]benzotriazol-7-one?
The InChIKey is MQVZFDLJCXFLFC-XVNBXDOJSA-N. The full InChI is InChI=1S/C15H8Br2N4O2/c16-8-4-6(5-9(17)14(8)22)3-7-12-10(18-15(7)23)1-2-11-13(12)20-21-19-11/h1-5,22H,(H,18,23)(H,19,20,21)/b7-3+.
What are the key properties of (8E)-8-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2,6-dihydropyrrolo[3,2-e]benzotriazol-7-one?
(8E)-8-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2,6-dihydropyrrolo[3,2-e]benzotriazol-7-one has a molecular weight of 436.06 g/mol, XLogP of 3.68, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-8-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2,6-dihydropyrrolo[3,2-e]benzotriazol-7-one is sourced from PubChem (CID 135581576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).