1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline;dihydrate;hydrochloride

C11H17ClN2O2 — CID 20787488

IUPAC1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline;dihydrate;hydrochloride
SMILESCl.O.O.c1ccc2c(c1)CN1CCCC1=N2
InChIInChI=1S/C11H12N2.ClH.2H2O/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10;;;/h1-2,4-5H,3,6-8H2;1H;2*1H2
InChIKeyBDGKMIWWUKBTPP-UHFFFAOYSA-N
MW244.72 g/mol
LogP1.10
Rot. Bonds

About 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline;dihydrate;hydrochloride

1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline;dihydrate;hydrochloride (PubChem CID 20787488) has the molecular formula C11H17ClN2O2 and a molecular weight of 244.72 g/mol. Its IUPAC name is 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline;dihydrate;hydrochloride.

Molecular Properties

Compound Name1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline;dihydrate;hydrochloride
PubChem CID20787488
Molecular FormulaC11H17ClN2O2
Molecular Weight244.72 g/mol
Exact Mass244.10
IUPAC Name1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline;dihydrate;hydrochloride
SMILESCl.O.O.c1ccc2c(c1)CN1CCCC1=N2
InChIInChI=1S/C11H12N2.ClH.2H2O/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10;;;/h1-2,4-5H,3,6-8H2;1H;2*1H2
InChIKeyBDGKMIWWUKBTPP-UHFFFAOYSA-N
XLogP1.10
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline;dihydrate;hydrochloride?
The IUPAC name of 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline;dihydrate;hydrochloride (CID 20787488) is 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline;dihydrate;hydrochloride.
What is the SMILES notation for 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline;dihydrate;hydrochloride?
The canonical SMILES for 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline;dihydrate;hydrochloride is Cl.O.O.c1ccc2c(c1)CN1CCCC1=N2.
What is the InChIKey of 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline;dihydrate;hydrochloride?
The InChIKey is BDGKMIWWUKBTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2.ClH.2H2O/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10;;;/h1-2,4-5H,3,6-8H2;1H;2*1H2.
What are the key properties of 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline;dihydrate;hydrochloride?
1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline;dihydrate;hydrochloride has a molecular weight of 244.72 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline;dihydrate;hydrochloride is sourced from PubChem (CID 20787488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).