6-iodo-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one

C16H14INO2 — CID 79784983

IUPAC6-iodo-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one
SMILESCc1ccccc1CN1C(=O)COc2ccc(I)cc21
InChIInChI=1S/C16H14INO2/c1-11-4-2-3-5-12(11)9-18-14-8-13(17)6-7-15(14)20-10-16(18)19/h2-8H,9-10H2,1H3
InChIKeyNTDOVZNJNNZWFS-UHFFFAOYSA-N
MW379.20 g/mol
LogP3.53
Rot. Bonds2

About 6-iodo-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one

6-iodo-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 79784983) has the molecular formula C16H14INO2 and a molecular weight of 379.20 g/mol. Its IUPAC name is 6-iodo-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-iodo-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one
PubChem CID79784983
Molecular FormulaC16H14INO2
Molecular Weight379.20 g/mol
Exact Mass379.01
IUPAC Name6-iodo-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one
SMILESCc1ccccc1CN1C(=O)COc2ccc(I)cc21
InChIInChI=1S/C16H14INO2/c1-11-4-2-3-5-12(11)9-18-14-8-13(17)6-7-15(14)20-10-16(18)19/h2-8H,9-10H2,1H3
InChIKeyNTDOVZNJNNZWFS-UHFFFAOYSA-N
XLogP3.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-chloro-3-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one
CID 115984688
4-[(4-ethylphenyl)methyl]-6-iodo-1,4-benzoxazin-3-one
CID 79782665
4-[(2-chlorophenyl)methyl]-7-iodo-1,4-benzoxazin-3-one
CID 79785245
6-amino-4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one
CID 61482029
6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one
CID 43479506
4-[[4-(aminomethyl)-2-methylphenyl]methyl]-1,4-benzoxazin-3-one
CID 114479061
6-iodo-4-methyl-1,4-benzoxazin-3-one
CID 15171871
6-iodo-4-(2-propoxyethyl)-1,4-benzoxazin-3-one
CID 106459909
4-[(3-chloro-4-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one
CID 103042239
3-methyl-4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
CID 114481318
4-[(3,5-dimethylphenyl)methyl]-7-iodo-1,4-benzoxazin-3-one
CID 79782456
6-iodo-4-(2-propylsulfonylethyl)-1,4-benzoxazin-3-one
CID 106735142

Frequently Asked Questions

What is the IUPAC name of 6-iodo-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-iodo-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one (CID 79784983) is 6-iodo-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-iodo-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-iodo-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one is Cc1ccccc1CN1C(=O)COc2ccc(I)cc21.
What is the InChIKey of 6-iodo-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is NTDOVZNJNNZWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14INO2/c1-11-4-2-3-5-12(11)9-18-14-8-13(17)6-7-15(14)20-10-16(18)19/h2-8H,9-10H2,1H3.
What are the key properties of 6-iodo-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one?
6-iodo-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 379.20 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 79784983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).