2,3,3a,4-tetrahydro-1H-pyrrolo[3,2-f]isoquinoline

C11H12N2 — CID 137372115

IUPAC2,3,3a,4-tetrahydro-1H-pyrrolo[3,2-f]isoquinoline
SMILESC1=c2cnccc2=C2CCNC2C1
InChIInChI=1S/C11H12N2/c1-2-11-10(4-6-13-11)9-3-5-12-7-8(1)9/h1,3,5,7,11,13H,2,4,6H2
InChIKeyZXRNVZAQKBNSMW-UHFFFAOYSA-N
MW172.23 g/mol
LogP-0.22
Rot. Bonds

About 2,3,3a,4-tetrahydro-1H-pyrrolo[3,2-f]isoquinoline

2,3,3a,4-tetrahydro-1H-pyrrolo[3,2-f]isoquinoline (PubChem CID 137372115) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 2,3,3a,4-tetrahydro-1H-pyrrolo[3,2-f]isoquinoline.

Molecular Properties

Compound Name2,3,3a,4-tetrahydro-1H-pyrrolo[3,2-f]isoquinoline
PubChem CID137372115
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name2,3,3a,4-tetrahydro-1H-pyrrolo[3,2-f]isoquinoline
SMILESC1=c2cnccc2=C2CCNC2C1
InChIInChI=1S/C11H12N2/c1-2-11-10(4-6-13-11)9-3-5-12-7-8(1)9/h1,3,5,7,11,13H,2,4,6H2
InChIKeyZXRNVZAQKBNSMW-UHFFFAOYSA-N
XLogP-0.22
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4-tetrahydro-1H-pyrrolo[3,2-f]isoquinoline?
The IUPAC name of 2,3,3a,4-tetrahydro-1H-pyrrolo[3,2-f]isoquinoline (CID 137372115) is 2,3,3a,4-tetrahydro-1H-pyrrolo[3,2-f]isoquinoline.
What is the SMILES notation for 2,3,3a,4-tetrahydro-1H-pyrrolo[3,2-f]isoquinoline?
The canonical SMILES for 2,3,3a,4-tetrahydro-1H-pyrrolo[3,2-f]isoquinoline is C1=c2cnccc2=C2CCNC2C1.
What is the InChIKey of 2,3,3a,4-tetrahydro-1H-pyrrolo[3,2-f]isoquinoline?
The InChIKey is ZXRNVZAQKBNSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c1-2-11-10(4-6-13-11)9-3-5-12-7-8(1)9/h1,3,5,7,11,13H,2,4,6H2.
What are the key properties of 2,3,3a,4-tetrahydro-1H-pyrrolo[3,2-f]isoquinoline?
2,3,3a,4-tetrahydro-1H-pyrrolo[3,2-f]isoquinoline has a molecular weight of 172.23 g/mol, XLogP of -0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4-tetrahydro-1H-pyrrolo[3,2-f]isoquinoline is sourced from PubChem (CID 137372115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).