(3E)-3-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

C20H16ClN3O5 — CID 135573698

IUPAC(3E)-3-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESCCOc1cc(/C=C2\CCn3c2nc2ccc([N+](=O)[O-])cc2c3=O)cc(Cl)c1O
InChIInChI=1S/C20H16ClN3O5/c1-2-29-17-9-11(8-15(21)18(17)25)7-12-5-6-23-19(12)22-16-4-3-13(24(27)28)10-14(16)20(23)26/h3-4,7-10,25H,2,5-6H2,1H3/b12-7+
InChIKeySFBLUEFYVLTEGL-KPKJPENVSA-N
MW413.82 g/mol
LogP4.01
Rot. Bonds4

About (3E)-3-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

(3E)-3-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 135573698) has the molecular formula C20H16ClN3O5 and a molecular weight of 413.82 g/mol. Its IUPAC name is (3E)-3-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name(3E)-3-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID135573698
Molecular FormulaC20H16ClN3O5
Molecular Weight413.82 g/mol
Exact Mass413.08
IUPAC Name(3E)-3-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESCCOc1cc(/C=C2\CCn3c2nc2ccc([N+](=O)[O-])cc2c3=O)cc(Cl)c1O
InChIInChI=1S/C20H16ClN3O5/c1-2-29-17-9-11(8-15(21)18(17)25)7-12-5-6-23-19(12)22-16-4-3-13(24(27)28)10-14(16)20(23)26/h3-4,7-10,25H,2,5-6H2,1H3/b12-7+
InChIKeySFBLUEFYVLTEGL-KPKJPENVSA-N
XLogP4.01
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.82
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-hexoxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 6532984
(3E)-3-[(4-fluorophenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 166435113
(3Z)-3-(naphthalen-1-ylmethylidene)-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 7945514
(3E)-6-chloro-3-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 135734008
(3E)-3-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one;perchloric acid
CID 25155514
(3Z)-3-[(5-bromo-2-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 137314065
(3Z)-7-nitro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 8814443
methyl 4-[(6-nitro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate
CID 54190959
(3Z)-3-[(4-bromothiophen-2-yl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 8814501
(3E)-7-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 163214367
(3E)-3-[(4-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 6139214
(3E)-6-chloro-3-[(4-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 6214814

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of (3E)-3-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 135573698) is (3E)-3-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for (3E)-3-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for (3E)-3-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is CCOc1cc(/C=C2\CCn3c2nc2ccc([N+](=O)[O-])cc2c3=O)cc(Cl)c1O.
What is the InChIKey of (3E)-3-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is SFBLUEFYVLTEGL-KPKJPENVSA-N. The full InChI is InChI=1S/C20H16ClN3O5/c1-2-29-17-9-11(8-15(21)18(17)25)7-12-5-6-23-19(12)22-16-4-3-13(24(27)28)10-14(16)20(23)26/h3-4,7-10,25H,2,5-6H2,1H3/b12-7+.
What are the key properties of (3E)-3-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
(3E)-3-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 413.82 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 135573698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).