7-chloro-3a,5-dimethyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one

C13H15ClN2O — CID 46928820

IUPAC7-chloro-3a,5-dimethyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one
SMILESCc1cc(Cl)cc2c1NC1(C)CCC(=O)N1C2
InChIInChI=1S/C13H15ClN2O/c1-8-5-10(14)6-9-7-16-11(17)3-4-13(16,2)15-12(8)9/h5-6,15H,3-4,7H2,1-2H3
InChIKeyPFNCSIVTXOQXOW-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.91
Rot. Bonds

About 7-chloro-3a,5-dimethyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one

7-chloro-3a,5-dimethyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one (PubChem CID 46928820) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 7-chloro-3a,5-dimethyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one.

Molecular Properties

Compound Name7-chloro-3a,5-dimethyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one
PubChem CID46928820
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name7-chloro-3a,5-dimethyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one
SMILESCc1cc(Cl)cc2c1NC1(C)CCC(=O)N1C2
InChIInChI=1S/C13H15ClN2O/c1-8-5-10(14)6-9-7-16-11(17)3-4-13(16,2)15-12(8)9/h5-6,15H,3-4,7H2,1-2H3
InChIKeyPFNCSIVTXOQXOW-UHFFFAOYSA-N
XLogP2.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3a,5-dimethyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one?
The IUPAC name of 7-chloro-3a,5-dimethyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one (CID 46928820) is 7-chloro-3a,5-dimethyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one.
What is the SMILES notation for 7-chloro-3a,5-dimethyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one?
The canonical SMILES for 7-chloro-3a,5-dimethyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one is Cc1cc(Cl)cc2c1NC1(C)CCC(=O)N1C2.
What is the InChIKey of 7-chloro-3a,5-dimethyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one?
The InChIKey is PFNCSIVTXOQXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-8-5-10(14)6-9-7-16-11(17)3-4-13(16,2)15-12(8)9/h5-6,15H,3-4,7H2,1-2H3.
What are the key properties of 7-chloro-3a,5-dimethyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one?
7-chloro-3a,5-dimethyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one has a molecular weight of 250.73 g/mol, XLogP of 2.91, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3a,5-dimethyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one is sourced from PubChem (CID 46928820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).