4-bromo-7-methoxytetracene-1-carbonitrile

C20H12BrNO — CID 175472098

IUPAC4-bromo-7-methoxytetracene-1-carbonitrile
SMILESCOc1cccc2cc3cc4c(C#N)ccc(Br)c4cc3cc12
InChIInChI=1S/C20H12BrNO/c1-23-20-4-2-3-12-7-14-8-16-13(11-22)5-6-19(21)18(16)10-15(14)9-17(12)20/h2-10H,1H3
InChIKeyPTYDOPKUFNTOTM-UHFFFAOYSA-N
MW362.23 g/mol
LogP5.79
Rot. Bonds1

About 4-bromo-7-methoxytetracene-1-carbonitrile

4-bromo-7-methoxytetracene-1-carbonitrile (PubChem CID 175472098) has the molecular formula C20H12BrNO and a molecular weight of 362.23 g/mol. Its IUPAC name is 4-bromo-7-methoxytetracene-1-carbonitrile.

Molecular Properties

Compound Name4-bromo-7-methoxytetracene-1-carbonitrile
PubChem CID175472098
Molecular FormulaC20H12BrNO
Molecular Weight362.23 g/mol
Exact Mass361.01
IUPAC Name4-bromo-7-methoxytetracene-1-carbonitrile
SMILESCOc1cccc2cc3cc4c(C#N)ccc(Br)c4cc3cc12
InChIInChI=1S/C20H12BrNO/c1-23-20-4-2-3-12-7-14-8-16-13(11-22)5-6-19(21)18(16)10-15(14)9-17(12)20/h2-10H,1H3
InChIKeyPTYDOPKUFNTOTM-UHFFFAOYSA-N
XLogP5.79
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.23
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-methoxytetracene-1-carbonitrile?
The IUPAC name of 4-bromo-7-methoxytetracene-1-carbonitrile (CID 175472098) is 4-bromo-7-methoxytetracene-1-carbonitrile.
What is the SMILES notation for 4-bromo-7-methoxytetracene-1-carbonitrile?
The canonical SMILES for 4-bromo-7-methoxytetracene-1-carbonitrile is COc1cccc2cc3cc4c(C#N)ccc(Br)c4cc3cc12.
What is the InChIKey of 4-bromo-7-methoxytetracene-1-carbonitrile?
The InChIKey is PTYDOPKUFNTOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrNO/c1-23-20-4-2-3-12-7-14-8-16-13(11-22)5-6-19(21)18(16)10-15(14)9-17(12)20/h2-10H,1H3.
What are the key properties of 4-bromo-7-methoxytetracene-1-carbonitrile?
4-bromo-7-methoxytetracene-1-carbonitrile has a molecular weight of 362.23 g/mol, XLogP of 5.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-methoxytetracene-1-carbonitrile is sourced from PubChem (CID 175472098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).