2-benzyl-8-chloro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole

C18H18ClNO — CID 19694446

IUPAC2-benzyl-8-chloro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole
SMILESClc1ccc2c(c1)C1CN(Cc3ccccc3)CC1CO2
InChIInChI=1S/C18H18ClNO/c19-15-6-7-18-16(8-15)17-11-20(10-14(17)12-21-18)9-13-4-2-1-3-5-13/h1-8,14,17H,9-12H2
InChIKeyBVNLTQWFLUIWRX-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.95
Rot. Bonds2

About 2-benzyl-8-chloro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole

2-benzyl-8-chloro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole (PubChem CID 19694446) has the molecular formula C18H18ClNO and a molecular weight of 299.80 g/mol. Its IUPAC name is 2-benzyl-8-chloro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole.

Molecular Properties

Compound Name2-benzyl-8-chloro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole
PubChem CID19694446
Molecular FormulaC18H18ClNO
Molecular Weight299.80 g/mol
Exact Mass299.11
IUPAC Name2-benzyl-8-chloro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole
SMILESClc1ccc2c(c1)C1CN(Cc3ccccc3)CC1CO2
InChIInChI=1S/C18H18ClNO/c19-15-6-7-18-16(8-15)17-11-20(10-14(17)12-21-18)9-13-4-2-1-3-5-13/h1-8,14,17H,9-12H2
InChIKeyBVNLTQWFLUIWRX-UHFFFAOYSA-N
XLogP3.95
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-8-chloro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole?
The IUPAC name of 2-benzyl-8-chloro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole (CID 19694446) is 2-benzyl-8-chloro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole.
What is the SMILES notation for 2-benzyl-8-chloro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole?
The canonical SMILES for 2-benzyl-8-chloro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole is Clc1ccc2c(c1)C1CN(Cc3ccccc3)CC1CO2.
What is the InChIKey of 2-benzyl-8-chloro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole?
The InChIKey is BVNLTQWFLUIWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO/c19-15-6-7-18-16(8-15)17-11-20(10-14(17)12-21-18)9-13-4-2-1-3-5-13/h1-8,14,17H,9-12H2.
What are the key properties of 2-benzyl-8-chloro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole?
2-benzyl-8-chloro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole has a molecular weight of 299.80 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-8-chloro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole is sourced from PubChem (CID 19694446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).