bromo(methoxy)methane;methyl (E)-3-[4-(methoxymethyl)-5-oxotetrazol-1-yl]prop-2-enoate;methyl (E)-3-(5-oxo-1H-tetrazol-4-yl)prop-2-enoate

C14H21BrN8O8 — CID 159538157

IUPACbromo(methoxy)methane;methyl (E)-3-[4-(methoxymethyl)-5-oxotetrazol-1-yl]prop-2-enoate;methyl (E)-3-(5-oxo-1H-tetrazol-4-yl)prop-2-enoate
SMILESCOC(=O)/C=C/n1nn[nH]c1=O.COCBr.COCn1nnn(/C=C/C(=O)OC)c1=O
InChIInChI=1S/C7H10N4O4.C5H6N4O3.C2H5BrO/c1-14-5-11-7(13)10(8-9-11)4-3-6(12)15-2;1-12-4(10)2-3-9-5(11)6-7-8-9;1-4-2-3/h3-4H,5H2,1-2H3;2-3H,1H3,(H,6,8,11);2H2,1H3/b4-3+;3-2+;
InChIKeyMDVZQJACYBYMTR-JMIMTZNNSA-N
MW509.27 g/mol
LogP-1.72
Rot. Bonds7

About bromo(methoxy)methane;methyl (E)-3-[4-(methoxymethyl)-5-oxotetrazol-1-yl]prop-2-enoate;methyl (E)-3-(5-oxo-1H-tetrazol-4-yl)prop-2-enoate

bromo(methoxy)methane;methyl (E)-3-[4-(methoxymethyl)-5-oxotetrazol-1-yl]prop-2-enoate;methyl (E)-3-(5-oxo-1H-tetrazol-4-yl)prop-2-enoate (PubChem CID 159538157) has the molecular formula C14H21BrN8O8 and a molecular weight of 509.27 g/mol. Its IUPAC name is bromo(methoxy)methane;methyl (E)-3-[4-(methoxymethyl)-5-oxotetrazol-1-yl]prop-2-enoate;methyl (E)-3-(5-oxo-1H-tetrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Namebromo(methoxy)methane;methyl (E)-3-[4-(methoxymethyl)-5-oxotetrazol-1-yl]prop-2-enoate;methyl (E)-3-(5-oxo-1H-tetrazol-4-yl)prop-2-enoate
PubChem CID159538157
Molecular FormulaC14H21BrN8O8
Molecular Weight509.27 g/mol
Exact Mass508.07
IUPAC Namebromo(methoxy)methane;methyl (E)-3-[4-(methoxymethyl)-5-oxotetrazol-1-yl]prop-2-enoate;methyl (E)-3-(5-oxo-1H-tetrazol-4-yl)prop-2-enoate
SMILESCOC(=O)/C=C/n1nn[nH]c1=O.COCBr.COCn1nnn(/C=C/C(=O)OC)c1=O
InChIInChI=1S/C7H10N4O4.C5H6N4O3.C2H5BrO/c1-14-5-11-7(13)10(8-9-11)4-3-6(12)15-2;1-12-4(10)2-3-9-5(11)6-7-8-9;1-4-2-3/h3-4H,5H2,1-2H3;2-3H,1H3,(H,6,8,11);2H2,1H3/b4-3+;3-2+;
InChIKeyMDVZQJACYBYMTR-JMIMTZNNSA-N
XLogP-1.72
TPSA187.34 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.27
LogP ≤ 5-1.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bromo(methoxy)methane;methyl (E)-3-[4-(methoxymethyl)-5-oxotetrazol-1-yl]prop-2-enoate;methyl (E)-3-(5-oxo-1H-tetrazol-4-yl)prop-2-enoate?
The IUPAC name of bromo(methoxy)methane;methyl (E)-3-[4-(methoxymethyl)-5-oxotetrazol-1-yl]prop-2-enoate;methyl (E)-3-(5-oxo-1H-tetrazol-4-yl)prop-2-enoate (CID 159538157) is bromo(methoxy)methane;methyl (E)-3-[4-(methoxymethyl)-5-oxotetrazol-1-yl]prop-2-enoate;methyl (E)-3-(5-oxo-1H-tetrazol-4-yl)prop-2-enoate.
What is the SMILES notation for bromo(methoxy)methane;methyl (E)-3-[4-(methoxymethyl)-5-oxotetrazol-1-yl]prop-2-enoate;methyl (E)-3-(5-oxo-1H-tetrazol-4-yl)prop-2-enoate?
The canonical SMILES for bromo(methoxy)methane;methyl (E)-3-[4-(methoxymethyl)-5-oxotetrazol-1-yl]prop-2-enoate;methyl (E)-3-(5-oxo-1H-tetrazol-4-yl)prop-2-enoate is COC(=O)/C=C/n1nn[nH]c1=O.COCBr.COCn1nnn(/C=C/C(=O)OC)c1=O.
What is the InChIKey of bromo(methoxy)methane;methyl (E)-3-[4-(methoxymethyl)-5-oxotetrazol-1-yl]prop-2-enoate;methyl (E)-3-(5-oxo-1H-tetrazol-4-yl)prop-2-enoate?
The InChIKey is MDVZQJACYBYMTR-JMIMTZNNSA-N. The full InChI is InChI=1S/C7H10N4O4.C5H6N4O3.C2H5BrO/c1-14-5-11-7(13)10(8-9-11)4-3-6(12)15-2;1-12-4(10)2-3-9-5(11)6-7-8-9;1-4-2-3/h3-4H,5H2,1-2H3;2-3H,1H3,(H,6,8,11);2H2,1H3/b4-3+;3-2+;.
What are the key properties of bromo(methoxy)methane;methyl (E)-3-[4-(methoxymethyl)-5-oxotetrazol-1-yl]prop-2-enoate;methyl (E)-3-(5-oxo-1H-tetrazol-4-yl)prop-2-enoate?
bromo(methoxy)methane;methyl (E)-3-[4-(methoxymethyl)-5-oxotetrazol-1-yl]prop-2-enoate;methyl (E)-3-(5-oxo-1H-tetrazol-4-yl)prop-2-enoate has a molecular weight of 509.27 g/mol, XLogP of -1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bromo(methoxy)methane;methyl (E)-3-[4-(methoxymethyl)-5-oxotetrazol-1-yl]prop-2-enoate;methyl (E)-3-(5-oxo-1H-tetrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 159538157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).