ethyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]-1,3-oxazole-4-carboxylate

C16H13N7O3 — CID 169343309

IUPACethyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(-c2ccc(NC=C(C#N)c3nn[nH]n3)cc2)n1
InChIInChI=1S/C16H13N7O3/c1-2-25-16(24)13-9-26-15(19-13)10-3-5-12(6-4-10)18-8-11(7-17)14-20-22-23-21-14/h3-6,8-9,18H,2H2,1H3,(H,20,21,22,23)
InChIKeyDJZVQQAMAVFZMR-UHFFFAOYSA-N
MW351.33 g/mol
LogP2.01
Rot. Bonds6

About ethyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]-1,3-oxazole-4-carboxylate

ethyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]-1,3-oxazole-4-carboxylate (PubChem CID 169343309) has the molecular formula C16H13N7O3 and a molecular weight of 351.33 g/mol. Its IUPAC name is ethyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]-1,3-oxazole-4-carboxylate
PubChem CID169343309
Molecular FormulaC16H13N7O3
Molecular Weight351.33 g/mol
Exact Mass351.11
IUPAC Nameethyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(-c2ccc(NC=C(C#N)c3nn[nH]n3)cc2)n1
InChIInChI=1S/C16H13N7O3/c1-2-25-16(24)13-9-26-15(19-13)10-3-5-12(6-4-10)18-8-11(7-17)14-20-22-23-21-14/h3-6,8-9,18H,2H2,1H3,(H,20,21,22,23)
InChIKeyDJZVQQAMAVFZMR-UHFFFAOYSA-N
XLogP2.01
TPSA142.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]-1,3-oxazole-4-carboxylate with MolForge

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Related Compounds

3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345854
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343
tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169342375
tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169346904
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
ethyl 2-[4-(phenoxycarbonylamino)phenyl]-1,3-oxazole-4-carboxylate
CID 164735405
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid
CID 169346937
3-[4-(3-acetylphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343040
dimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate
CID 169346788
3-[4-(2-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346246
3-[[7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344471

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]-1,3-oxazole-4-carboxylate (CID 169343309) is ethyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]-1,3-oxazole-4-carboxylate is CCOC(=O)c1coc(-c2ccc(NC=C(C#N)c3nn[nH]n3)cc2)n1.
What is the InChIKey of ethyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]-1,3-oxazole-4-carboxylate?
The InChIKey is DJZVQQAMAVFZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N7O3/c1-2-25-16(24)13-9-26-15(19-13)10-3-5-12(6-4-10)18-8-11(7-17)14-20-22-23-21-14/h3-6,8-9,18H,2H2,1H3,(H,20,21,22,23).
What are the key properties of ethyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]-1,3-oxazole-4-carboxylate?
ethyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]-1,3-oxazole-4-carboxylate has a molecular weight of 351.33 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 169343309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).