1-oxo-2H-benzo[a]anthracene-3-carbonitrile

C19H11NO — CID 88726368

IUPAC1-oxo-2H-benzo[a]anthracene-3-carbonitrile
SMILESN#CC1=Cc2ccc3cc4ccccc4cc3c2C(=O)C1
InChIInChI=1S/C19H11NO/c20-11-12-7-16-6-5-15-9-13-3-1-2-4-14(13)10-17(15)19(16)18(21)8-12/h1-7,9-10H,8H2
InChIKeyBKFSFJXDACBMFE-UHFFFAOYSA-N
MW269.30 g/mol
LogP4.49
Rot. Bonds

About 1-oxo-2H-benzo[a]anthracene-3-carbonitrile

1-oxo-2H-benzo[a]anthracene-3-carbonitrile (PubChem CID 88726368) has the molecular formula C19H11NO and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-oxo-2H-benzo[a]anthracene-3-carbonitrile.

Molecular Properties

Compound Name1-oxo-2H-benzo[a]anthracene-3-carbonitrile
PubChem CID88726368
Molecular FormulaC19H11NO
Molecular Weight269.30 g/mol
Exact Mass269.08
IUPAC Name1-oxo-2H-benzo[a]anthracene-3-carbonitrile
SMILESN#CC1=Cc2ccc3cc4ccccc4cc3c2C(=O)C1
InChIInChI=1S/C19H11NO/c20-11-12-7-16-6-5-15-9-13-3-1-2-4-14(13)10-17(15)19(16)18(21)8-12/h1-7,9-10H,8H2
InChIKeyBKFSFJXDACBMFE-UHFFFAOYSA-N
XLogP4.49
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 54.49
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 1-oxo-2H-benzo[a]anthracene-3-carbonitrile?
The IUPAC name of 1-oxo-2H-benzo[a]anthracene-3-carbonitrile (CID 88726368) is 1-oxo-2H-benzo[a]anthracene-3-carbonitrile.
What is the SMILES notation for 1-oxo-2H-benzo[a]anthracene-3-carbonitrile?
The canonical SMILES for 1-oxo-2H-benzo[a]anthracene-3-carbonitrile is N#CC1=Cc2ccc3cc4ccccc4cc3c2C(=O)C1.
What is the InChIKey of 1-oxo-2H-benzo[a]anthracene-3-carbonitrile?
The InChIKey is BKFSFJXDACBMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11NO/c20-11-12-7-16-6-5-15-9-13-3-1-2-4-14(13)10-17(15)19(16)18(21)8-12/h1-7,9-10H,8H2.
What are the key properties of 1-oxo-2H-benzo[a]anthracene-3-carbonitrile?
1-oxo-2H-benzo[a]anthracene-3-carbonitrile has a molecular weight of 269.30 g/mol, XLogP of 4.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2H-benzo[a]anthracene-3-carbonitrile is sourced from PubChem (CID 88726368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).