7-iodo-2-methyl-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one

C12H12IN5O2 — CID 107058837

IUPAC7-iodo-2-methyl-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(I)ccc2N(Cc2nnn(C)n2)C1=O
InChIInChI=1S/C12H12IN5O2/c1-7-12(19)18(6-11-14-16-17(2)15-11)9-4-3-8(13)5-10(9)20-7/h3-5,7H,6H2,1-2H3
InChIKeyCICCKRJULLFYRJ-UHFFFAOYSA-N
MW385.17 g/mol
LogP1.13
Rot. Bonds2

About 7-iodo-2-methyl-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one

7-iodo-2-methyl-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one (PubChem CID 107058837) has the molecular formula C12H12IN5O2 and a molecular weight of 385.17 g/mol. Its IUPAC name is 7-iodo-2-methyl-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-iodo-2-methyl-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one
PubChem CID107058837
Molecular FormulaC12H12IN5O2
Molecular Weight385.17 g/mol
Exact Mass385.00
IUPAC Name7-iodo-2-methyl-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(I)ccc2N(Cc2nnn(C)n2)C1=O
InChIInChI=1S/C12H12IN5O2/c1-7-12(19)18(6-11-14-16-17(2)15-11)9-4-3-8(13)5-10(9)20-7/h3-5,7H,6H2,1-2H3
InChIKeyCICCKRJULLFYRJ-UHFFFAOYSA-N
XLogP1.13
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.17
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-iodo-2-methyl-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-3-one
CID 79788086
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-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one
CID 79787584
4-(2-butoxyethyl)-7-iodo-2-methyl-1,4-benzoxazin-3-one
CID 79788002
7-amino-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one
CID 107042833
7-amino-4-[2-(diethylamino)ethyl]-2-methyl-1,4-benzoxazin-3-one
CID 62987546
2-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 82338407
4-heptyl-7-hydroxy-2-methyl-1,4-benzoxazin-3-one
CID 82063646
4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazine-7-carboxylic acid
CID 82057830
4-[(3,4-dichlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411104
2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 94063588

Frequently Asked Questions

What is the IUPAC name of 7-iodo-2-methyl-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 7-iodo-2-methyl-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one (CID 107058837) is 7-iodo-2-methyl-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-iodo-2-methyl-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 7-iodo-2-methyl-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one is CC1Oc2cc(I)ccc2N(Cc2nnn(C)n2)C1=O.
What is the InChIKey of 7-iodo-2-methyl-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is CICCKRJULLFYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN5O2/c1-7-12(19)18(6-11-14-16-17(2)15-11)9-4-3-8(13)5-10(9)20-7/h3-5,7H,6H2,1-2H3.
What are the key properties of 7-iodo-2-methyl-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one?
7-iodo-2-methyl-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 385.17 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-2-methyl-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 107058837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).