6-[(4-iodoanilino)methyl]-4H-1,4-benzoxazin-3-one

C15H13IN2O2 — CID 103075376

IUPAC6-[(4-iodoanilino)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CNc3ccc(I)cc3)cc2N1
InChIInChI=1S/C15H13IN2O2/c16-11-2-4-12(5-3-11)17-8-10-1-6-14-13(7-10)18-15(19)9-20-14/h1-7,17H,8-9H2,(H,18,19)
InChIKeySIVWOPDUTMTCBW-UHFFFAOYSA-N
MW380.19 g/mol
LogP3.23
Rot. Bonds3

About 6-[(4-iodoanilino)methyl]-4H-1,4-benzoxazin-3-one

6-[(4-iodoanilino)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 103075376) has the molecular formula C15H13IN2O2 and a molecular weight of 380.19 g/mol. Its IUPAC name is 6-[(4-iodoanilino)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(4-iodoanilino)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID103075376
Molecular FormulaC15H13IN2O2
Molecular Weight380.19 g/mol
Exact Mass380.00
IUPAC Name6-[(4-iodoanilino)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CNc3ccc(I)cc3)cc2N1
InChIInChI=1S/C15H13IN2O2/c16-11-2-4-12(5-3-11)17-8-10-1-6-14-13(7-10)18-15(19)9-20-14/h1-7,17H,8-9H2,(H,18,19)
InChIKeySIVWOPDUTMTCBW-UHFFFAOYSA-N
XLogP3.23
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075325
6-[(3,5-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075278
6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60789039
6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075790
6-[(2,6-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075638
6-[(2-fluoroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075300
6-[(2-aminoanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 115124473
6-[(2,4-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075268
6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075822
6-[[(4-methyloxan-4-yl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075799
2,2-dimethyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738388
6-(pyridin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 28651604

Frequently Asked Questions

What is the IUPAC name of 6-[(4-iodoanilino)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(4-iodoanilino)methyl]-4H-1,4-benzoxazin-3-one (CID 103075376) is 6-[(4-iodoanilino)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(4-iodoanilino)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(4-iodoanilino)methyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(CNc3ccc(I)cc3)cc2N1.
What is the InChIKey of 6-[(4-iodoanilino)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is SIVWOPDUTMTCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IN2O2/c16-11-2-4-12(5-3-11)17-8-10-1-6-14-13(7-10)18-15(19)9-20-14/h1-7,17H,8-9H2,(H,18,19).
What are the key properties of 6-[(4-iodoanilino)methyl]-4H-1,4-benzoxazin-3-one?
6-[(4-iodoanilino)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 380.19 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-iodoanilino)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 103075376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).