methyl 3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-phenylmethoxybenzoate

C19H15BrN6O3 — CID 169344382

IUPACmethyl 3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(Br)c(NC=C(C#N)c2nn[nH]n2)c(OCc2ccccc2)c1
InChIInChI=1S/C19H15BrN6O3/c1-28-19(27)13-7-15(20)17(22-10-14(9-21)18-23-25-26-24-18)16(8-13)29-11-12-5-3-2-4-6-12/h2-8,10,22H,11H2,1H3,(H,23,24,25,26)
InChIKeyAHUWNZFYNRAYRH-UHFFFAOYSA-N
MW455.27 g/mol
LogP3.30
Rot. Bonds7

About methyl 3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-phenylmethoxybenzoate

methyl 3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-phenylmethoxybenzoate (PubChem CID 169344382) has the molecular formula C19H15BrN6O3 and a molecular weight of 455.27 g/mol. Its IUPAC name is methyl 3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-phenylmethoxybenzoate
PubChem CID169344382
Molecular FormulaC19H15BrN6O3
Molecular Weight455.27 g/mol
Exact Mass454.04
IUPAC Namemethyl 3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(Br)c(NC=C(C#N)c2nn[nH]n2)c(OCc2ccccc2)c1
InChIInChI=1S/C19H15BrN6O3/c1-28-19(27)13-7-15(20)17(22-10-14(9-21)18-23-25-26-24-18)16(8-13)29-11-12-5-3-2-4-6-12/h2-8,10,22H,11H2,1H3,(H,23,24,25,26)
InChIKeyAHUWNZFYNRAYRH-UHFFFAOYSA-N
XLogP3.30
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.27
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-phenylmethoxybenzoate with MolForge

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Related Compounds

methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-2-phenylmethoxybenzoate
CID 169343838
methyl 4-(2,2-dicyanoethenylamino)-3-iodo-5-phenylmethoxybenzoate
CID 168542705
3-(4-phenylmethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342379
methyl 5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methoxybenzoate
CID 169343982
3-(4-bromo-2,6-diiodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343741
methyl 4-tert-butyl-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169345177
methyl 2-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetate
CID 169342777
3-(4,6-dibromo-2-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346600
3-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346612
methyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfanylpyridine-4-carboxylate
CID 169344128
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
3-(4-bromo-2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346655

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-phenylmethoxybenzoate?
The IUPAC name of methyl 3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-phenylmethoxybenzoate (CID 169344382) is methyl 3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-phenylmethoxybenzoate.
What is the SMILES notation for methyl 3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-phenylmethoxybenzoate?
The canonical SMILES for methyl 3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-phenylmethoxybenzoate is COC(=O)c1cc(Br)c(NC=C(C#N)c2nn[nH]n2)c(OCc2ccccc2)c1.
What is the InChIKey of methyl 3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-phenylmethoxybenzoate?
The InChIKey is AHUWNZFYNRAYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN6O3/c1-28-19(27)13-7-15(20)17(22-10-14(9-21)18-23-25-26-24-18)16(8-13)29-11-12-5-3-2-4-6-12/h2-8,10,22H,11H2,1H3,(H,23,24,25,26).
What are the key properties of methyl 3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-phenylmethoxybenzoate?
methyl 3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-phenylmethoxybenzoate has a molecular weight of 455.27 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-phenylmethoxybenzoate is sourced from PubChem (CID 169344382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).