(3Z)-3-[(5-bromo-2-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

C18H12BrN3O4 — CID 137314065

IUPAC(3Z)-3-[(5-bromo-2-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2nc2n1CC/C2=C/c1cc(Br)ccc1O
InChIInChI=1S/C18H12BrN3O4/c19-12-1-4-16(23)11(8-12)7-10-5-6-21-17(10)20-15-3-2-13(22(25)26)9-14(15)18(21)24/h1-4,7-9,23H,5-6H2/b10-7-
InChIKeyALEJQTVDPXCXNZ-YFHOEESVSA-N
MW414.22 g/mol
LogP3.72
Rot. Bonds2

About (3Z)-3-[(5-bromo-2-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

(3Z)-3-[(5-bromo-2-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 137314065) has the molecular formula C18H12BrN3O4 and a molecular weight of 414.22 g/mol. Its IUPAC name is (3Z)-3-[(5-bromo-2-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name(3Z)-3-[(5-bromo-2-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID137314065
Molecular FormulaC18H12BrN3O4
Molecular Weight414.22 g/mol
Exact Mass413.00
IUPAC Name(3Z)-3-[(5-bromo-2-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2nc2n1CC/C2=C/c1cc(Br)ccc1O
InChIInChI=1S/C18H12BrN3O4/c19-12-1-4-16(23)11(8-12)7-10-5-6-21-17(10)20-15-3-2-13(22(25)26)9-14(15)18(21)24/h1-4,7-9,23H,5-6H2/b10-7-
InChIKeyALEJQTVDPXCXNZ-YFHOEESVSA-N
XLogP3.72
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.22
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (3Z)-3-[(5-bromo-2-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of (3Z)-3-[(5-bromo-2-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 137314065) is (3Z)-3-[(5-bromo-2-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for (3Z)-3-[(5-bromo-2-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for (3Z)-3-[(5-bromo-2-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is O=c1c2cc([N+](=O)[O-])ccc2nc2n1CC/C2=C/c1cc(Br)ccc1O.
What is the InChIKey of (3Z)-3-[(5-bromo-2-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is ALEJQTVDPXCXNZ-YFHOEESVSA-N. The full InChI is InChI=1S/C18H12BrN3O4/c19-12-1-4-16(23)11(8-12)7-10-5-6-21-17(10)20-15-3-2-13(22(25)26)9-14(15)18(21)24/h1-4,7-9,23H,5-6H2/b10-7-.
What are the key properties of (3Z)-3-[(5-bromo-2-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
(3Z)-3-[(5-bromo-2-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 414.22 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(5-bromo-2-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 137314065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).