2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile

C20H12ClNO — CID 155569436

IUPAC2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(Cl)Oc2c(ccc3ccccc23)C1c1ccccc1
InChIInChI=1S/C20H12ClNO/c21-20-17(12-22)18(14-7-2-1-3-8-14)16-11-10-13-6-4-5-9-15(13)19(16)23-20/h1-11,18H
InChIKeyCUQBWVMQXHUNOD-UHFFFAOYSA-N
MW317.78 g/mol
LogP5.34
Rot. Bonds1

About 2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile

2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 155569436) has the molecular formula C20H12ClNO and a molecular weight of 317.78 g/mol. Its IUPAC name is 2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile
PubChem CID155569436
Molecular FormulaC20H12ClNO
Molecular Weight317.78 g/mol
Exact Mass317.06
IUPAC Name2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(Cl)Oc2c(ccc3ccccc23)C1c1ccccc1
InChIInChI=1S/C20H12ClNO/c21-20-17(12-22)18(14-7-2-1-3-8-14)16-11-10-13-6-4-5-9-15(13)19(16)23-20/h1-11,18H
InChIKeyCUQBWVMQXHUNOD-UHFFFAOYSA-N
XLogP5.34
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.78
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile (CID 155569436) is 2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile is N#CC1=C(Cl)Oc2c(ccc3ccccc23)C1c1ccccc1.
What is the InChIKey of 2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is CUQBWVMQXHUNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClNO/c21-20-17(12-22)18(14-7-2-1-3-8-14)16-11-10-13-6-4-5-9-15(13)19(16)23-20/h1-11,18H.
What are the key properties of 2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile?
2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 317.78 g/mol, XLogP of 5.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 155569436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).