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

C22H20N4O3 — CID 54582850

IUPAC2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethylurea
SMILESCC1(C)c2cc(OCCNC(N)=O)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C22H20N4O3/c1-22(2)16-10-13(29-8-7-25-21(24)28)4-6-14(16)19(27)18-15-5-3-12(11-23)9-17(15)26-20(18)22/h3-6,9-10,26H,7-8H2,1-2H3,(H3,24,25,28)
InChIKeyBGLYSKVZXDMUDZ-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.96
Rot. Bonds4

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

2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethylurea (PubChem CID 54582850) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethylurea.

Molecular Properties

Compound Name2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethylurea
PubChem CID54582850
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethylurea
SMILESCC1(C)c2cc(OCCNC(N)=O)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C22H20N4O3/c1-22(2)16-10-13(29-8-7-25-21(24)28)4-6-14(16)19(27)18-15-5-3-12(11-23)9-17(15)26-20(18)22/h3-6,9-10,26H,7-8H2,1-2H3,(H3,24,25,28)
InChIKeyBGLYSKVZXDMUDZ-UHFFFAOYSA-N
XLogP2.96
TPSA121.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]ethylurea?
The IUPAC name of 2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethylurea (CID 54582850) is 2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethylurea.
What is the SMILES notation for 2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethylurea?
The canonical SMILES for 2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethylurea is CC1(C)c2cc(OCCNC(N)=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]ethylurea?
The InChIKey is BGLYSKVZXDMUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-22(2)16-10-13(29-8-7-25-21(24)28)4-6-14(16)19(27)18-15-5-3-12(11-23)9-17(15)26-20(18)22/h3-6,9-10,26H,7-8H2,1-2H3,(H3,24,25,28).
What are the key properties of 2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethylurea?
2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethylurea has a molecular weight of 388.43 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 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]ethylurea is sourced from PubChem (CID 54582850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).