(2-chlorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

C18H13ClN2O3 — CID 24981947

IUPAC(2-chlorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESO=C(Oc1ccccc1Cl)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIInChI=1S/C18H13ClN2O3/c19-13-4-1-2-5-15(13)24-18(23)11-7-8-12-14(10-11)20-16-6-3-9-21(16)17(12)22/h1-2,4-5,7-8,10H,3,6,9H2
InChIKeyHZHPPXBSQOOTAX-UHFFFAOYSA-N
MW340.77 g/mol
LogP3.22
Rot. Bonds2

About (2-chlorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

(2-chlorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (PubChem CID 24981947) has the molecular formula C18H13ClN2O3 and a molecular weight of 340.77 g/mol. Its IUPAC name is (2-chlorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
PubChem CID24981947
Molecular FormulaC18H13ClN2O3
Molecular Weight340.77 g/mol
Exact Mass340.06
IUPAC Name(2-chlorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESO=C(Oc1ccccc1Cl)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIInChI=1S/C18H13ClN2O3/c19-13-4-1-2-5-15(13)24-18(23)11-7-8-12-14(10-11)20-16-6-3-9-21(16)17(12)22/h1-2,4-5,7-8,10H,3,6,9H2
InChIKeyHZHPPXBSQOOTAX-UHFFFAOYSA-N
XLogP3.22
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The IUPAC name of (2-chlorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (CID 24981947) is (2-chlorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.
What is the SMILES notation for (2-chlorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The canonical SMILES for (2-chlorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is O=C(Oc1ccccc1Cl)c1ccc2c(=O)n3c(nc2c1)CCC3.
What is the InChIKey of (2-chlorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The InChIKey is HZHPPXBSQOOTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O3/c19-13-4-1-2-5-15(13)24-18(23)11-7-8-12-14(10-11)20-16-6-3-9-21(16)17(12)22/h1-2,4-5,7-8,10H,3,6,9H2.
What are the key properties of (2-chlorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
(2-chlorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate has a molecular weight of 340.77 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is sourced from PubChem (CID 24981947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).