3-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline

C11H11ClN2 — CID 67836734

IUPAC3-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline
SMILESClC1CCN2C=c3ccccc3=NC12
InChIInChI=1S/C11H11ClN2/c12-9-5-6-14-7-8-3-1-2-4-10(8)13-11(9)14/h1-4,7,9,11H,5-6H2
InChIKeyGKDGKYLXWBUJLE-UHFFFAOYSA-N
MW206.68 g/mol
LogP0.70
Rot. Bonds

About 3-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline

3-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline (PubChem CID 67836734) has the molecular formula C11H11ClN2 and a molecular weight of 206.68 g/mol. Its IUPAC name is 3-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline.

Molecular Properties

Compound Name3-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline
PubChem CID67836734
Molecular FormulaC11H11ClN2
Molecular Weight206.68 g/mol
Exact Mass206.06
IUPAC Name3-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline
SMILESClC1CCN2C=c3ccccc3=NC12
InChIInChI=1S/C11H11ClN2/c12-9-5-6-14-7-8-3-1-2-4-10(8)13-11(9)14/h1-4,7,9,11H,5-6H2
InChIKeyGKDGKYLXWBUJLE-UHFFFAOYSA-N
XLogP0.70
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.68
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline?
The IUPAC name of 3-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline (CID 67836734) is 3-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline.
What is the SMILES notation for 3-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline?
The canonical SMILES for 3-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline is ClC1CCN2C=c3ccccc3=NC12.
What is the InChIKey of 3-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline?
The InChIKey is GKDGKYLXWBUJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2/c12-9-5-6-14-7-8-3-1-2-4-10(8)13-11(9)14/h1-4,7,9,11H,5-6H2.
What are the key properties of 3-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline?
3-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline has a molecular weight of 206.68 g/mol, XLogP of 0.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline is sourced from PubChem (CID 67836734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).