1-[[(3aR,9aR)-6-chloro-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromen-3a-yl]methyl]imidazole

C16H17ClN2O — CID 18664325

IUPAC1-[[(3aR,9aR)-6-chloro-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromen-3a-yl]methyl]imidazole
SMILESClc1ccc2c(c1)O[C@]1(Cn3ccnc3)CCC[C@@H]1C2
InChIInChI=1S/C16H17ClN2O/c17-14-4-3-12-8-13-2-1-5-16(13,20-15(12)9-14)10-19-7-6-18-11-19/h3-4,6-7,9,11,13H,1-2,5,8,10H2/t13-,16+/m1/s1
InChIKeyYWDPCFOACOQPOK-CJNGLKHVSA-N
MW288.78 g/mol
LogP3.71
Rot. Bonds2

About 1-[[(3aR,9aR)-6-chloro-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromen-3a-yl]methyl]imidazole

1-[[(3aR,9aR)-6-chloro-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromen-3a-yl]methyl]imidazole (PubChem CID 18664325) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 1-[[(3aR,9aR)-6-chloro-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromen-3a-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[(3aR,9aR)-6-chloro-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromen-3a-yl]methyl]imidazole
PubChem CID18664325
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name1-[[(3aR,9aR)-6-chloro-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromen-3a-yl]methyl]imidazole
SMILESClc1ccc2c(c1)O[C@]1(Cn3ccnc3)CCC[C@@H]1C2
InChIInChI=1S/C16H17ClN2O/c17-14-4-3-12-8-13-2-1-5-16(13,20-15(12)9-14)10-19-7-6-18-11-19/h3-4,6-7,9,11,13H,1-2,5,8,10H2/t13-,16+/m1/s1
InChIKeyYWDPCFOACOQPOK-CJNGLKHVSA-N
XLogP3.71
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3aR,9aR)-6-chloro-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromen-3a-yl]methyl]imidazole?
The IUPAC name of 1-[[(3aR,9aR)-6-chloro-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromen-3a-yl]methyl]imidazole (CID 18664325) is 1-[[(3aR,9aR)-6-chloro-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromen-3a-yl]methyl]imidazole.
What is the SMILES notation for 1-[[(3aR,9aR)-6-chloro-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromen-3a-yl]methyl]imidazole?
The canonical SMILES for 1-[[(3aR,9aR)-6-chloro-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromen-3a-yl]methyl]imidazole is Clc1ccc2c(c1)O[C@]1(Cn3ccnc3)CCC[C@@H]1C2.
What is the InChIKey of 1-[[(3aR,9aR)-6-chloro-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromen-3a-yl]methyl]imidazole?
The InChIKey is YWDPCFOACOQPOK-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H17ClN2O/c17-14-4-3-12-8-13-2-1-5-16(13,20-15(12)9-14)10-19-7-6-18-11-19/h3-4,6-7,9,11,13H,1-2,5,8,10H2/t13-,16+/m1/s1.
What are the key properties of 1-[[(3aR,9aR)-6-chloro-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromen-3a-yl]methyl]imidazole?
1-[[(3aR,9aR)-6-chloro-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromen-3a-yl]methyl]imidazole has a molecular weight of 288.78 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3aR,9aR)-6-chloro-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromen-3a-yl]methyl]imidazole is sourced from PubChem (CID 18664325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).