methyl 2-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetate

C13H12N6O2 — CID 169342777

IUPACmethyl 2-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1cccc(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C13H12N6O2/c1-21-12(20)6-9-3-2-4-11(5-9)15-8-10(7-14)13-16-18-19-17-13/h2-5,8,15H,6H2,1H3,(H,16,17,18,19)
InChIKeyBVHFJONPPUGKPZ-UHFFFAOYSA-N
MW284.28 g/mol
LogP0.89
Rot. Bonds5

About methyl 2-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetate

methyl 2-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetate (PubChem CID 169342777) has the molecular formula C13H12N6O2 and a molecular weight of 284.28 g/mol. Its IUPAC name is methyl 2-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetate
PubChem CID169342777
Molecular FormulaC13H12N6O2
Molecular Weight284.28 g/mol
Exact Mass284.10
IUPAC Namemethyl 2-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1cccc(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C13H12N6O2/c1-21-12(20)6-9-3-2-4-11(5-9)15-8-10(7-14)13-16-18-19-17-13/h2-5,8,15H,6H2,1H3,(H,16,17,18,19)
InChIKeyBVHFJONPPUGKPZ-UHFFFAOYSA-N
XLogP0.89
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(hydroxymethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342243
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]-2-phenylacetamide
CID 169343177
tert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169342388
3-(3-propan-2-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346776
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]furan-2-carboxamide
CID 169343785
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]pentanamide
CID 169345200
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-diethylbenzamide
CID 169343475
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]benzamide
CID 169342731
3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid
CID 169344039
dimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate
CID 169346788
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetate (CID 169342777) is methyl 2-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetate is COC(=O)Cc1cccc(NC=C(C#N)c2nn[nH]n2)c1.
What is the InChIKey of methyl 2-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetate?
The InChIKey is BVHFJONPPUGKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2/c1-21-12(20)6-9-3-2-4-11(5-9)15-8-10(7-14)13-16-18-19-17-13/h2-5,8,15H,6H2,1H3,(H,16,17,18,19).
What are the key properties of methyl 2-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetate?
methyl 2-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetate has a molecular weight of 284.28 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetate is sourced from PubChem (CID 169342777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).