(3Z)-3-[(4-bromothiophen-2-yl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

C16H10BrN3O3S — CID 8814501

IUPAC(3Z)-3-[(4-bromothiophen-2-yl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2nc2n1CC/C2=C/c1cc(Br)cs1
InChIInChI=1S/C16H10BrN3O3S/c17-10-6-12(24-8-10)5-9-3-4-19-15(9)18-14-2-1-11(20(22)23)7-13(14)16(19)21/h1-2,5-8H,3-4H2/b9-5-
InChIKeyYOFWDSYTXITWGH-UITAMQMPSA-N
MW404.25 g/mol
LogP4.07
Rot. Bonds2

About (3Z)-3-[(4-bromothiophen-2-yl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

(3Z)-3-[(4-bromothiophen-2-yl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 8814501) has the molecular formula C16H10BrN3O3S and a molecular weight of 404.25 g/mol. Its IUPAC name is (3Z)-3-[(4-bromothiophen-2-yl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name(3Z)-3-[(4-bromothiophen-2-yl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID8814501
Molecular FormulaC16H10BrN3O3S
Molecular Weight404.25 g/mol
Exact Mass402.96
IUPAC Name(3Z)-3-[(4-bromothiophen-2-yl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2nc2n1CC/C2=C/c1cc(Br)cs1
InChIInChI=1S/C16H10BrN3O3S/c17-10-6-12(24-8-10)5-9-3-4-19-15(9)18-14-2-1-11(20(22)23)7-13(14)16(19)21/h1-2,5-8H,3-4H2/b9-5-
InChIKeyYOFWDSYTXITWGH-UITAMQMPSA-N
XLogP4.07
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 54.07
H-Bond Donors ≤ 50
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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Related Compounds

(3Z)-3-[(5-bromo-2-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 137314065
(3Z)-3-(naphthalen-1-ylmethylidene)-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 7945514
(3E)-3-[(4-fluorophenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 166435113
(3Z)-7-nitro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 8814443
(3Z)-3-[(4-bromothiophen-2-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 51109670
(3E)-3-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;perchloric acid
CID 25155514
(3E)-3-[(4-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 6139214
(3E)-3-[(4-hexoxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 6532984
(3E)-3-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 135573698
(3E)-6-chloro-3-[(4-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 6214814
8-nitro-3,4-dihydro-1H-pyrimido[2,1-b]quinazoline-2,6-dione
CID 919000
methyl 4-[(6-nitro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate
CID 54190959

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(4-bromothiophen-2-yl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of (3Z)-3-[(4-bromothiophen-2-yl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 8814501) is (3Z)-3-[(4-bromothiophen-2-yl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for (3Z)-3-[(4-bromothiophen-2-yl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for (3Z)-3-[(4-bromothiophen-2-yl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is O=c1c2cc([N+](=O)[O-])ccc2nc2n1CC/C2=C/c1cc(Br)cs1.
What is the InChIKey of (3Z)-3-[(4-bromothiophen-2-yl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is YOFWDSYTXITWGH-UITAMQMPSA-N. The full InChI is InChI=1S/C16H10BrN3O3S/c17-10-6-12(24-8-10)5-9-3-4-19-15(9)18-14-2-1-11(20(22)23)7-13(14)16(19)21/h1-2,5-8H,3-4H2/b9-5-.
What are the key properties of (3Z)-3-[(4-bromothiophen-2-yl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
(3Z)-3-[(4-bromothiophen-2-yl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 404.25 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(4-bromothiophen-2-yl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 8814501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).