methyl 5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methoxybenzoate

C13H11BrN6O3 — CID 169343982

IUPACmethyl 5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methoxybenzoate
SMILESCOC(=O)c1cc(Br)c(OC)cc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C13H11BrN6O3/c1-22-11-4-10(8(3-9(11)14)13(21)23-2)16-6-7(5-15)12-17-19-20-18-12/h3-4,6,16H,1-2H3,(H,17,18,19,20)
InChIKeyJAVVWABURMUCSW-UHFFFAOYSA-N
MW379.17 g/mol
LogP1.73
Rot. Bonds5

About methyl 5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methoxybenzoate

methyl 5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methoxybenzoate (PubChem CID 169343982) has the molecular formula C13H11BrN6O3 and a molecular weight of 379.17 g/mol. Its IUPAC name is methyl 5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methoxybenzoate
PubChem CID169343982
Molecular FormulaC13H11BrN6O3
Molecular Weight379.17 g/mol
Exact Mass378.01
IUPAC Namemethyl 5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methoxybenzoate
SMILESCOC(=O)c1cc(Br)c(OC)cc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C13H11BrN6O3/c1-22-11-4-10(8(3-9(11)14)13(21)23-2)16-6-7(5-15)12-17-19-20-18-12/h3-4,6,16H,1-2H3,(H,17,18,19,20)
InChIKeyJAVVWABURMUCSW-UHFFFAOYSA-N
XLogP1.73
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.17
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methoxybenzoate with MolForge

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Related Compounds

2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4,5-dimethoxybenzenecarbothioamide
CID 169346631
methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-4-(trifluoromethyl)benzoate
CID 169342990
methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzoate
CID 169343746
3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342755
methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluoro-4-methoxybenzoate
CID 169345882
3-(2-methoxy-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346754
2-bromo-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methylbenzoic acid
CID 169343368
3-[2-(2-methoxyphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343565
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
3-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342240
methyl 4-tert-butyl-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169345177
3-[4-(1-hydroxyethyl)-2-methoxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343851

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methoxybenzoate?
The IUPAC name of methyl 5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methoxybenzoate (CID 169343982) is methyl 5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methoxybenzoate.
What is the SMILES notation for methyl 5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methoxybenzoate?
The canonical SMILES for methyl 5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methoxybenzoate is COC(=O)c1cc(Br)c(OC)cc1NC=C(C#N)c1nn[nH]n1.
What is the InChIKey of methyl 5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methoxybenzoate?
The InChIKey is JAVVWABURMUCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN6O3/c1-22-11-4-10(8(3-9(11)14)13(21)23-2)16-6-7(5-15)12-17-19-20-18-12/h3-4,6,16H,1-2H3,(H,17,18,19,20).
What are the key properties of methyl 5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methoxybenzoate?
methyl 5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methoxybenzoate has a molecular weight of 379.17 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methoxybenzoate is sourced from PubChem (CID 169343982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).