2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetic acid

C21H16N2O4 — CID 66834010

IUPAC2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetic acid
SMILESCC1(C)c2cc(OCC(=O)O)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C21H16N2O4/c1-21(2)15-8-12(27-10-17(24)25)4-6-13(15)19(26)18-14-5-3-11(9-22)7-16(14)23-20(18)21/h3-8,23H,10H2,1-2H3,(H,24,25)
InChIKeyVBKIEGIMQUUFOU-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.37
Rot. Bonds3

About 2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetic acid

2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetic acid (PubChem CID 66834010) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetic acid
PubChem CID66834010
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetic acid
SMILESCC1(C)c2cc(OCC(=O)O)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C21H16N2O4/c1-21(2)15-8-12(27-10-17(24)25)4-6-13(15)19(26)18-14-5-3-11(9-22)7-16(14)23-20(18)21/h3-8,23H,10H2,1-2H3,(H,24,25)
InChIKeyVBKIEGIMQUUFOU-UHFFFAOYSA-N
XLogP3.37
TPSA103.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetic acid?
The IUPAC name of 2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetic acid (CID 66834010) is 2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetic acid.
What is the SMILES notation for 2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetic acid?
The canonical SMILES for 2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetic acid is CC1(C)c2cc(OCC(=O)O)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21.
What is the InChIKey of 2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetic acid?
The InChIKey is VBKIEGIMQUUFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4/c1-21(2)15-8-12(27-10-17(24)25)4-6-13(15)19(26)18-14-5-3-11(9-22)7-16(14)23-20(18)21/h3-8,23H,10H2,1-2H3,(H,24,25).
What are the key properties of 2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetic acid?
2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetic acid has a molecular weight of 360.37 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetic acid is sourced from PubChem (CID 66834010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).