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

C11H11ClN2 — CID 67873575

IUPAC1-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline
SMILESClC1CCC2N=c3ccccc3=CN12
InChIInChI=1S/C11H11ClN2/c12-10-5-6-11-13-9-4-2-1-3-8(9)7-14(10)11/h1-4,7,10-11H,5-6H2
InChIKeyCJKLOFFMPABATE-UHFFFAOYSA-N
MW206.68 g/mol
LogP1.04
Rot. Bonds

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

1-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline (PubChem CID 67873575) has the molecular formula C11H11ClN2 and a molecular weight of 206.68 g/mol. Its IUPAC name is 1-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline.

Molecular Properties

Compound Name1-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline
PubChem CID67873575
Molecular FormulaC11H11ClN2
Molecular Weight206.68 g/mol
Exact Mass206.06
IUPAC Name1-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline
SMILESClC1CCC2N=c3ccccc3=CN12
InChIInChI=1S/C11H11ClN2/c12-10-5-6-11-13-9-4-2-1-3-8(9)7-14(10)11/h1-4,7,10-11H,5-6H2
InChIKeyCJKLOFFMPABATE-UHFFFAOYSA-N
XLogP1.04
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 ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tetrahydropyrrolo[2,1-b]quinazoline
CID 67838209
3-Chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline
CID 67836734
3-methylidene-2,3a-dihydro-1H-pyrrolo[2,1-b]quinazoline
CID 176026377
2-Methyl-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline
CID 57374606

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline?
The IUPAC name of 1-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline (CID 67873575) is 1-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline.
What is the SMILES notation for 1-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline?
The canonical SMILES for 1-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline is ClC1CCC2N=c3ccccc3=CN12.
What is the InChIKey of 1-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline?
The InChIKey is CJKLOFFMPABATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2/c12-10-5-6-11-13-9-4-2-1-3-8(9)7-14(10)11/h1-4,7,10-11H,5-6H2.
What are the key properties of 1-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline?
1-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline has a molecular weight of 206.68 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline is sourced from PubChem (CID 67873575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).