Arborine

C16H14N2O — CID 63123

IUPAC2-benzyl-1-methylquinazolin-4-one
SMILESCN1C2=CC=CC=C2C(=O)N=C1CC3=CC=CC=C3
InChIInChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(19)17-15(18)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyXVPZRKIQCKKYNE-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.50
Rot. Bonds2

About Arborine

Arborine (PubChem CID 63123) has the molecular formula C16H14N2O and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-benzyl-1-methylquinazolin-4-one.

Molecular Properties

Compound NameArborine
PubChem CID63123
Molecular FormulaC16H14N2O
Molecular Weight250.29 g/mol
Exact Mass250.11
IUPAC Name2-benzyl-1-methylquinazolin-4-one
SMILESCN1C2=CC=CC=C2C(=O)N=C1CC3=CC=CC=C3
InChIInChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(19)17-15(18)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyXVPZRKIQCKKYNE-UHFFFAOYSA-N
XLogP2.50
TPSA32.70 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity371

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of Arborine?
The IUPAC name of Arborine (CID 63123) is 2-benzyl-1-methylquinazolin-4-one.
What is the SMILES notation for Arborine?
The canonical SMILES for Arborine is CN1C2=CC=CC=C2C(=O)N=C1CC3=CC=CC=C3.
What is the InChIKey of Arborine?
The InChIKey is XVPZRKIQCKKYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(19)17-15(18)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3.
What are the key properties of Arborine?
Arborine has a molecular weight of 250.29 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for Arborine is sourced from PubChem (CID 63123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).