methyl 4-[(6-nitro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate

C20H15N3O5 — CID 54190959

IUPACmethyl 4-[(6-nitro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2CCn3c2nc2cc([N+](=O)[O-])ccc2c3=O)cc1
InChIInChI=1S/C20H15N3O5/c1-28-20(25)13-4-2-12(3-5-13)10-14-8-9-22-18(14)21-17-11-15(23(26)27)6-7-16(17)19(22)24/h2-7,10-11H,8-9H2,1H3
InChIKeyPIMBRDWYZDWMOH-UHFFFAOYSA-N
MW377.36 g/mol
LogP3.04
Rot. Bonds3

About methyl 4-[(6-nitro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate

methyl 4-[(6-nitro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate (PubChem CID 54190959) has the molecular formula C20H15N3O5 and a molecular weight of 377.36 g/mol. Its IUPAC name is methyl 4-[(6-nitro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6-nitro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate
PubChem CID54190959
Molecular FormulaC20H15N3O5
Molecular Weight377.36 g/mol
Exact Mass377.10
IUPAC Namemethyl 4-[(6-nitro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2CCn3c2nc2cc([N+](=O)[O-])ccc2c3=O)cc1
InChIInChI=1S/C20H15N3O5/c1-28-20(25)13-4-2-12(3-5-13)10-14-8-9-22-18(14)21-17-11-15(23(26)27)6-7-16(17)19(22)24/h2-7,10-11H,8-9H2,1H3
InChIKeyPIMBRDWYZDWMOH-UHFFFAOYSA-N
XLogP3.04
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.04
H-Bond Donors ≤ 50
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'}

Analyze methyl 4-[(6-nitro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate with MolForge

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Related Compounds

methyl 4-[(E)-(6-amino-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate
CID 13282366
(3E)-6-chloro-3-[(4-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 6214814
(3E)-3-[(4-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 6139214
(3E)-3-[(4-fluorophenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 166435113
(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 6184592
methyl 3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)-methylcarbamoyl]benzoate
CID 86740705
9-oxo-3-[(4-phenylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 3518373
methyl 6-benzylidene-11-oxo-8,9-dihydro-7H-pyrido[2,1-b]quinazoline-2-carboxylate
CID 150983281
(3E)-3-[(4-hexoxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 6532984
(3Z)-6-chloro-3-[(4-chlorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 92931334
(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 135752284
(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 methyl 4-[(6-nitro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(6-nitro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate (CID 54190959) is methyl 4-[(6-nitro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(6-nitro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(6-nitro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate is COC(=O)c1ccc(C=C2CCn3c2nc2cc([N+](=O)[O-])ccc2c3=O)cc1.
What is the InChIKey of methyl 4-[(6-nitro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate?
The InChIKey is PIMBRDWYZDWMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5/c1-28-20(25)13-4-2-12(3-5-13)10-14-8-9-22-18(14)21-17-11-15(23(26)27)6-7-16(17)19(22)24/h2-7,10-11H,8-9H2,1H3.
What are the key properties of methyl 4-[(6-nitro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate?
methyl 4-[(6-nitro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate has a molecular weight of 377.36 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-nitro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate is sourced from PubChem (CID 54190959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).