9-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

C22H20N2O4 — CID 66835016

IUPAC9-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1(C)c2ccc(OC[C@H](O)CO)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C22H20N2O4/c1-22(2)17-6-4-14(28-11-13(26)10-25)8-16(17)20(27)19-15-5-3-12(9-23)7-18(15)24-21(19)22/h3-8,13,24-26H,10-11H2,1-2H3/t13-/m1/s1
InChIKeyVLHYVKUZJIVWNU-CYBMUJFWSA-N
MW376.41 g/mol
LogP2.64
Rot. Bonds4

About 9-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

9-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 66835016) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 9-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID66835016
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name9-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1(C)c2ccc(OC[C@H](O)CO)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C22H20N2O4/c1-22(2)17-6-4-14(28-11-13(26)10-25)8-16(17)20(27)19-15-5-3-12(9-23)7-18(15)24-21(19)22/h3-8,13,24-26H,10-11H2,1-2H3/t13-/m1/s1
InChIKeyVLHYVKUZJIVWNU-CYBMUJFWSA-N
XLogP2.64
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 9-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 66835016) is 9-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 9-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is CC1(C)c2ccc(OC[C@H](O)CO)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21.
What is the InChIKey of 9-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is VLHYVKUZJIVWNU-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-22(2)17-6-4-14(28-11-13(26)10-25)8-16(17)20(27)19-15-5-3-12(9-23)7-18(15)24-21(19)22/h3-8,13,24-26H,10-11H2,1-2H3/t13-/m1/s1.
What are the key properties of 9-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
9-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 376.41 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 66835016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).