methyl N-[[2-iodo-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate

C11H12IN5O4 — CID 130318574

IUPACmethyl N-[[2-iodo-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate
SMILESCOC(=O)NOCc1c(I)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C11H12IN5O4/c1-16-11(19)17(15-14-16)9-5-3-4-8(12)7(9)6-21-13-10(18)20-2/h3-5H,6H2,1-2H3,(H,13,18)
InChIKeyLQRWIHXPUAHAOX-UHFFFAOYSA-N
MW405.15 g/mol
LogP0.36
Rot. Bonds4

About methyl N-[[2-iodo-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate

methyl N-[[2-iodo-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate (PubChem CID 130318574) has the molecular formula C11H12IN5O4 and a molecular weight of 405.15 g/mol. Its IUPAC name is methyl N-[[2-iodo-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-iodo-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate
PubChem CID130318574
Molecular FormulaC11H12IN5O4
Molecular Weight405.15 g/mol
Exact Mass404.99
IUPAC Namemethyl N-[[2-iodo-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate
SMILESCOC(=O)NOCc1c(I)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C11H12IN5O4/c1-16-11(19)17(15-14-16)9-5-3-4-8(12)7(9)6-21-13-10(18)20-2/h3-5H,6H2,1-2H3,(H,13,18)
InChIKeyLQRWIHXPUAHAOX-UHFFFAOYSA-N
XLogP0.36
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.15
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[[2-methoxy-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate
CID 130318263
N-[[2-ethyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]propanamide
CID 130318560
N-[[2-ethynyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]acetamide
CID 118422289
N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]cyclopropanecarboxamide
CID 130318251
1-[3-iodo-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707163
N-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-nitrophenyl]methoxy]propanamide
CID 130318586
1-[3-iodo-2-[(4-methyl-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one
CID 163767654
1-[2-[(2-chloro-4-methylphenoxy)methyl]-3-iodophenyl]-4-methyltetrazol-5-one
CID 118535557
N-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-(trifluoromethyl)phenyl]methoxy]formamide
CID 130318582
1-(3-ethyl-2-iodophenyl)-4-methyltetrazol-5-one
CID 126576418
methyl (NE,Z)-N-[1-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethylidene]benzenecarbohydrazonate
CID 121388720
1-[2-[(butan-2-ylideneamino)oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118459478

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-iodo-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate?
The IUPAC name of methyl N-[[2-iodo-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate (CID 130318574) is methyl N-[[2-iodo-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate.
What is the SMILES notation for methyl N-[[2-iodo-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate?
The canonical SMILES for methyl N-[[2-iodo-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate is COC(=O)NOCc1c(I)cccc1-n1nnn(C)c1=O.
What is the InChIKey of methyl N-[[2-iodo-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate?
The InChIKey is LQRWIHXPUAHAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12IN5O4/c1-16-11(19)17(15-14-16)9-5-3-4-8(12)7(9)6-21-13-10(18)20-2/h3-5H,6H2,1-2H3,(H,13,18).
What are the key properties of methyl N-[[2-iodo-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate?
methyl N-[[2-iodo-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate has a molecular weight of 405.15 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-iodo-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate is sourced from PubChem (CID 130318574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).