7-iodo-2-methyl-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-3-one

C14H18INO3 — CID 79788086

IUPAC7-iodo-2-methyl-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-3-one
SMILESCC(C)OCCN1C(=O)C(C)Oc2cc(I)ccc21
InChIInChI=1S/C14H18INO3/c1-9(2)18-7-6-16-12-5-4-11(15)8-13(12)19-10(3)14(16)17/h4-5,8-10H,6-7H2,1-3H3
InChIKeySOPWWPHTYWYQJN-UHFFFAOYSA-N
MW375.21 g/mol
LogP2.83
Rot. Bonds4

About 7-iodo-2-methyl-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-3-one

7-iodo-2-methyl-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-3-one (PubChem CID 79788086) has the molecular formula C14H18INO3 and a molecular weight of 375.21 g/mol. Its IUPAC name is 7-iodo-2-methyl-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-iodo-2-methyl-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-3-one
PubChem CID79788086
Molecular FormulaC14H18INO3
Molecular Weight375.21 g/mol
Exact Mass375.03
IUPAC Name7-iodo-2-methyl-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-3-one
SMILESCC(C)OCCN1C(=O)C(C)Oc2cc(I)ccc21
InChIInChI=1S/C14H18INO3/c1-9(2)18-7-6-16-12-5-4-11(15)8-13(12)19-10(3)14(16)17/h4-5,8-10H,6-7H2,1-3H3
InChIKeySOPWWPHTYWYQJN-UHFFFAOYSA-N
XLogP2.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 52.83
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

7-iodo-2-methyl-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one
CID 79787584
4-(2-butoxyethyl)-7-iodo-2-methyl-1,4-benzoxazin-3-one
CID 79788002
3-(7-iodo-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 79787669
7-iodo-2,4-dimethyl-1,4-benzoxazin-3-one
CID 79788265
7-iodo-2-methyl-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one
CID 107058837
N-(1-methoxypropan-2-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 18161160
7-amino-2-methyl-4-(4-methylpentyl)-1,4-benzoxazin-3-one
CID 83155673
2-methyl-4-[2-(propan-2-ylamino)ethyl]-1,4-benzoxazin-3-one
CID 61387986
(2R)-4-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]pentanoic acid
CID 125134252
2-methyl-4-[3-(propan-2-ylamino)propyl]-1,4-benzoxazin-3-one
CID 61387973
N-[1-(3,4-difluorophenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 51265270
N-[2-methyl-4-[2-(4-methylphenoxy)ethyl]-3-oxo-1,4-benzoxazin-7-yl]formamide
CID 122483560

Frequently Asked Questions

What is the IUPAC name of 7-iodo-2-methyl-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 7-iodo-2-methyl-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-3-one (CID 79788086) is 7-iodo-2-methyl-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-iodo-2-methyl-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 7-iodo-2-methyl-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-3-one is CC(C)OCCN1C(=O)C(C)Oc2cc(I)ccc21.
What is the InChIKey of 7-iodo-2-methyl-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-3-one?
The InChIKey is SOPWWPHTYWYQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18INO3/c1-9(2)18-7-6-16-12-5-4-11(15)8-13(12)19-10(3)14(16)17/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of 7-iodo-2-methyl-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-3-one?
7-iodo-2-methyl-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-3-one has a molecular weight of 375.21 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-2-methyl-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 79788086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).