6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile

C22H20N2O2 — CID 66834393

IUPAC6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC(C)Oc1ccc2c(c1)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C
InChIInChI=1S/C22H20N2O2/c1-12(2)26-14-6-8-17-16(10-14)20(25)19-15-7-5-13(11-23)9-18(15)24-21(19)22(17,3)4/h5-10,12,24H,1-4H3
InChIKeyKVFPIMITKDPVFT-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.70
Rot. Bonds2

About 6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile

6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 66834393) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is 6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID66834393
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Name6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC(C)Oc1ccc2c(c1)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C
InChIInChI=1S/C22H20N2O2/c1-12(2)26-14-6-8-17-16(10-14)20(25)19-15-7-5-13(11-23)9-18(15)24-21(19)22(17,3)4/h5-10,12,24H,1-4H3
InChIKeyKVFPIMITKDPVFT-UHFFFAOYSA-N
XLogP4.70
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile (CID 66834393) is 6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile is CC(C)Oc1ccc2c(c1)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C.
What is the InChIKey of 6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is KVFPIMITKDPVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2/c1-12(2)26-14-6-8-17-16(10-14)20(25)19-15-7-5-13(11-23)9-18(15)24-21(19)22(17,3)4/h5-10,12,24H,1-4H3.
What are the key properties of 6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile?
6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 344.41 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 66834393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).