dimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate

C14H12N6O4 — CID 169346788

IUPACdimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC=C(C#N)c2nn[nH]n2)cc(C(=O)OC)c1
InChIInChI=1S/C14H12N6O4/c1-23-13(21)8-3-9(14(22)24-2)5-11(4-8)16-7-10(6-15)12-17-19-20-18-12/h3-5,7,16H,1-2H3,(H,17,18,19,20)
InChIKeyFNRKEAGXVNAESF-UHFFFAOYSA-N
MW328.29 g/mol
LogP0.75
Rot. Bonds5

About dimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate (PubChem CID 169346788) has the molecular formula C14H12N6O4 and a molecular weight of 328.29 g/mol. Its IUPAC name is dimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate
PubChem CID169346788
Molecular FormulaC14H12N6O4
Molecular Weight328.29 g/mol
Exact Mass328.09
IUPAC Namedimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC=C(C#N)c2nn[nH]n2)cc(C(=O)OC)c1
InChIInChI=1S/C14H12N6O4/c1-23-13(21)8-3-9(14(22)24-2)5-11(4-8)16-7-10(6-15)12-17-19-20-18-12/h3-5,7,16H,1-2H3,(H,17,18,19,20)
InChIKeyFNRKEAGXVNAESF-UHFFFAOYSA-N
XLogP0.75
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluoro-4-methoxybenzoate
CID 169345882
methyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfanylpyridine-4-carboxylate
CID 169344128
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343
methyl 4-tert-butyl-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169345177
methyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)benzoate
CID 169343409
tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169346904
3-(3,5-dinitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342691
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile
CID 169342350
methyl 2-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetate
CID 169342777
methyl 3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-phenylmethoxybenzoate
CID 169344382
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-diethylbenzamide
CID 169343475

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate (CID 169346788) is dimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC=C(C#N)c2nn[nH]n2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is FNRKEAGXVNAESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O4/c1-23-13(21)8-3-9(14(22)24-2)5-11(4-8)16-7-10(6-15)12-17-19-20-18-12/h3-5,7,16H,1-2H3,(H,17,18,19,20).
What are the key properties of dimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 328.29 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 169346788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).