7-iodo-3-(3-methylphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one

C14H10INO2 — CID 68996704

IUPAC7-iodo-3-(3-methylphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one
SMILESCc1cccc(-c2cn3cc(I)cc3c(=O)o2)c1
InChIInChI=1S/C14H10INO2/c1-9-3-2-4-10(5-9)13-8-16-7-11(15)6-12(16)14(17)18-13/h2-8H,1H3
InChIKeySQEWXHZPMPJHKI-UHFFFAOYSA-N
MW351.14 g/mol
LogP3.47
Rot. Bonds1

About 7-iodo-3-(3-methylphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one

7-iodo-3-(3-methylphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one (PubChem CID 68996704) has the molecular formula C14H10INO2 and a molecular weight of 351.14 g/mol. Its IUPAC name is 7-iodo-3-(3-methylphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one.

Molecular Properties

Compound Name7-iodo-3-(3-methylphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one
PubChem CID68996704
Molecular FormulaC14H10INO2
Molecular Weight351.14 g/mol
Exact Mass350.98
IUPAC Name7-iodo-3-(3-methylphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one
SMILESCc1cccc(-c2cn3cc(I)cc3c(=O)o2)c1
InChIInChI=1S/C14H10INO2/c1-9-3-2-4-10(5-9)13-8-16-7-11(15)6-12(16)14(17)18-13/h2-8H,1H3
InChIKeySQEWXHZPMPJHKI-UHFFFAOYSA-N
XLogP3.47
TPSA34.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.14
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methylpyrrolo[2,1-c][1,4]oxazin-1-one
CID 143881263
2,6-bis(3-methylphenyl)pyran-4-one
CID 73055523
1,2-dimethyl-4-(3-methylphenyl)pyrazol-3-one
CID 142106611
7-hydroxy-3-(3-methylphenyl)isochromen-1-one
CID 118395492
4-hydroxy-6-(3-methylphenyl)pyran-2-one
CID 54690178
4,9,14-tris(3-methylphenyl)-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
CID 102106371
[5-(3-methylphenyl)furan-2-yl]methanamine
CID 28804201
3-(3-methylphenyl)-7-nitrosoisochromen-1-one
CID 138613162
5-(3-methylphenyl)-2-phenylpyrazolo[5,1-b][1,3]oxazin-7-one
CID 132596417
6-amino-2-(3-methylphenyl)chromen-4-one
CID 18568648
5-(3-methylphenyl)furan-2-carboxylate
CID 6957364
2-iodo-1,3-bis(3-methylphenyl)benzene
CID 170072024

Frequently Asked Questions

What is the IUPAC name of 7-iodo-3-(3-methylphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one?
The IUPAC name of 7-iodo-3-(3-methylphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one (CID 68996704) is 7-iodo-3-(3-methylphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one.
What is the SMILES notation for 7-iodo-3-(3-methylphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one?
The canonical SMILES for 7-iodo-3-(3-methylphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one is Cc1cccc(-c2cn3cc(I)cc3c(=O)o2)c1.
What is the InChIKey of 7-iodo-3-(3-methylphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one?
The InChIKey is SQEWXHZPMPJHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10INO2/c1-9-3-2-4-10(5-9)13-8-16-7-11(15)6-12(16)14(17)18-13/h2-8H,1H3.
What are the key properties of 7-iodo-3-(3-methylphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one?
7-iodo-3-(3-methylphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one has a molecular weight of 351.14 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-3-(3-methylphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one is sourced from PubChem (CID 68996704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).