(3E)-3-[(4-fluorophenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

C18H12FN3O3 — CID 166435113

IUPAC(3E)-3-[(4-fluorophenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2nc2n1CC/C2=C\c1ccc(F)cc1
InChIInChI=1S/C18H12FN3O3/c19-13-3-1-11(2-4-13)9-12-7-8-21-17(12)20-16-6-5-14(22(24)25)10-15(16)18(21)23/h1-6,9-10H,7-8H2/b12-9+
InChIKeyULPPJRVCEUNLMV-FMIVXFBMSA-N
MW337.31 g/mol
LogP3.39
Rot. Bonds2

About (3E)-3-[(4-fluorophenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

(3E)-3-[(4-fluorophenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 166435113) has the molecular formula C18H12FN3O3 and a molecular weight of 337.31 g/mol. Its IUPAC name is (3E)-3-[(4-fluorophenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name(3E)-3-[(4-fluorophenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID166435113
Molecular FormulaC18H12FN3O3
Molecular Weight337.31 g/mol
Exact Mass337.09
IUPAC Name(3E)-3-[(4-fluorophenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2nc2n1CC/C2=C\c1ccc(F)cc1
InChIInChI=1S/C18H12FN3O3/c19-13-3-1-11(2-4-13)9-12-7-8-21-17(12)20-16-6-5-14(22(24)25)10-15(16)18(21)23/h1-6,9-10H,7-8H2/b12-9+
InChIKeyULPPJRVCEUNLMV-FMIVXFBMSA-N
XLogP3.39
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3E)-3-[(4-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 6139214
(3Z)-7-nitro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 8814443
(3Z)-3-(naphthalen-1-ylmethylidene)-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 7945514
(3E)-3-[(4-hexoxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 6532984
(6E)-2-fluoro-6-[(4-fluorophenyl)methylidene]-8,9-dihydro-7H-pyrido[2,1-b]quinazolin-11-one
CID 163214386
(3Z)-3-[(4-bromothiophen-2-yl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 8814501
(3E)-6-chloro-3-[(4-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 6214814
(3Z)-3-[(5-bromo-2-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 137314065
(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 6184592
6-chloro-3-[(4-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 4795679
methyl 4-[(6-nitro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate
CID 54190959
(3E)-3-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 135573698

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-fluorophenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of (3E)-3-[(4-fluorophenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 166435113) is (3E)-3-[(4-fluorophenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for (3E)-3-[(4-fluorophenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for (3E)-3-[(4-fluorophenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is O=c1c2cc([N+](=O)[O-])ccc2nc2n1CC/C2=C\c1ccc(F)cc1.
What is the InChIKey of (3E)-3-[(4-fluorophenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is ULPPJRVCEUNLMV-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H12FN3O3/c19-13-3-1-11(2-4-13)9-12-7-8-21-17(12)20-16-6-5-14(22(24)25)10-15(16)18(21)23/h1-6,9-10H,7-8H2/b12-9+.
What are the key properties of (3E)-3-[(4-fluorophenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
(3E)-3-[(4-fluorophenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 337.31 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-fluorophenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 166435113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).