2-(5-chloro-2-methylphenyl)-1,3-dihydrobenzo[f][1,3]benzoxazine

C19H16ClNO — CID 715259

IUPAC2-(5-chloro-2-methylphenyl)-1,3-dihydrobenzo[f][1,3]benzoxazine
SMILESCc1ccc(Cl)cc1N1COc2ccc3ccccc3c2C1
InChIInChI=1S/C19H16ClNO/c1-13-6-8-15(20)10-18(13)21-11-17-16-5-3-2-4-14(16)7-9-19(17)22-12-21/h2-10H,11-12H2,1H3
InChIKeyPJJBAHSKUXMZCB-UHFFFAOYSA-N
MW309.80 g/mol
LogP5.16
Rot. Bonds1

About 2-(5-chloro-2-methylphenyl)-1,3-dihydrobenzo[f][1,3]benzoxazine

2-(5-chloro-2-methylphenyl)-1,3-dihydrobenzo[f][1,3]benzoxazine (PubChem CID 715259) has the molecular formula C19H16ClNO and a molecular weight of 309.80 g/mol. Its IUPAC name is 2-(5-chloro-2-methylphenyl)-1,3-dihydrobenzo[f][1,3]benzoxazine.

Molecular Properties

Compound Name2-(5-chloro-2-methylphenyl)-1,3-dihydrobenzo[f][1,3]benzoxazine
PubChem CID715259
Molecular FormulaC19H16ClNO
Molecular Weight309.80 g/mol
Exact Mass309.09
IUPAC Name2-(5-chloro-2-methylphenyl)-1,3-dihydrobenzo[f][1,3]benzoxazine
SMILESCc1ccc(Cl)cc1N1COc2ccc3ccccc3c2C1
InChIInChI=1S/C19H16ClNO/c1-13-6-8-15(20)10-18(13)21-11-17-16-5-3-2-4-14(16)7-9-19(17)22-12-21/h2-10H,11-12H2,1H3
InChIKeyPJJBAHSKUXMZCB-UHFFFAOYSA-N
XLogP5.16
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.80
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methylphenyl)-1,3-dihydrobenzo[f][1,3]benzoxazine?
The IUPAC name of 2-(5-chloro-2-methylphenyl)-1,3-dihydrobenzo[f][1,3]benzoxazine (CID 715259) is 2-(5-chloro-2-methylphenyl)-1,3-dihydrobenzo[f][1,3]benzoxazine.
What is the SMILES notation for 2-(5-chloro-2-methylphenyl)-1,3-dihydrobenzo[f][1,3]benzoxazine?
The canonical SMILES for 2-(5-chloro-2-methylphenyl)-1,3-dihydrobenzo[f][1,3]benzoxazine is Cc1ccc(Cl)cc1N1COc2ccc3ccccc3c2C1.
What is the InChIKey of 2-(5-chloro-2-methylphenyl)-1,3-dihydrobenzo[f][1,3]benzoxazine?
The InChIKey is PJJBAHSKUXMZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO/c1-13-6-8-15(20)10-18(13)21-11-17-16-5-3-2-4-14(16)7-9-19(17)22-12-21/h2-10H,11-12H2,1H3.
What are the key properties of 2-(5-chloro-2-methylphenyl)-1,3-dihydrobenzo[f][1,3]benzoxazine?
2-(5-chloro-2-methylphenyl)-1,3-dihydrobenzo[f][1,3]benzoxazine has a molecular weight of 309.80 g/mol, XLogP of 5.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methylphenyl)-1,3-dihydrobenzo[f][1,3]benzoxazine is sourced from PubChem (CID 715259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).