3-(3-chloro-4-methylphenyl)-6-methoxy-2,4-dihydro-1,3-benzoxazine

C16H16ClNO2 — CID 866783

IUPAC3-(3-chloro-4-methylphenyl)-6-methoxy-2,4-dihydro-1,3-benzoxazine
SMILESCOc1ccc2c(c1)CN(c1ccc(C)c(Cl)c1)CO2
InChIInChI=1S/C16H16ClNO2/c1-11-3-4-13(8-15(11)17)18-9-12-7-14(19-2)5-6-16(12)20-10-18/h3-8H,9-10H2,1-2H3
InChIKeyRXPIWSFAUZKZKQ-UHFFFAOYSA-N
MW289.76 g/mol
LogP4.01
Rot. Bonds2

About 3-(3-chloro-4-methylphenyl)-6-methoxy-2,4-dihydro-1,3-benzoxazine

3-(3-chloro-4-methylphenyl)-6-methoxy-2,4-dihydro-1,3-benzoxazine (PubChem CID 866783) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-6-methoxy-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-6-methoxy-2,4-dihydro-1,3-benzoxazine
PubChem CID866783
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name3-(3-chloro-4-methylphenyl)-6-methoxy-2,4-dihydro-1,3-benzoxazine
SMILESCOc1ccc2c(c1)CN(c1ccc(C)c(Cl)c1)CO2
InChIInChI=1S/C16H16ClNO2/c1-11-3-4-13(8-15(11)17)18-9-12-7-14(19-2)5-6-16(12)20-10-18/h3-8H,9-10H2,1-2H3
InChIKeyRXPIWSFAUZKZKQ-UHFFFAOYSA-N
XLogP4.01
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 293369
CID 293369
CID 893249
CID 893249
CID 14978231
CID 14978231
CID 707548
CID 707548
CID 521357
CID 521357
CID 115951
CID 115951
CID 2984270
CID 2984270
CID 784262
CID 784262
CID 755889
CID 755889
CID 866780
CID 866780
CID 866782
CID 866782
CID 46886875
CID 46886875

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-6-methoxy-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-6-methoxy-2,4-dihydro-1,3-benzoxazine (CID 866783) is 3-(3-chloro-4-methylphenyl)-6-methoxy-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-6-methoxy-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-6-methoxy-2,4-dihydro-1,3-benzoxazine is COc1ccc2c(c1)CN(c1ccc(C)c(Cl)c1)CO2.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-6-methoxy-2,4-dihydro-1,3-benzoxazine?
The InChIKey is RXPIWSFAUZKZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-11-3-4-13(8-15(11)17)18-9-12-7-14(19-2)5-6-16(12)20-10-18/h3-8H,9-10H2,1-2H3.
What are the key properties of 3-(3-chloro-4-methylphenyl)-6-methoxy-2,4-dihydro-1,3-benzoxazine?
3-(3-chloro-4-methylphenyl)-6-methoxy-2,4-dihydro-1,3-benzoxazine has a molecular weight of 289.76 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-6-methoxy-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 866783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).