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

C13H11FN6O3 — CID 169345882

IUPACmethyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluoro-4-methoxybenzoate
SMILESCOC(=O)c1cc(F)c(OC)c(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C13H11FN6O3/c1-22-11-9(14)3-7(13(21)23-2)4-10(11)16-6-8(5-15)12-17-19-20-18-12/h3-4,6,16H,1-2H3,(H,17,18,19,20)
InChIKeyDHDLBFPKSBOKHH-UHFFFAOYSA-N
MW318.27 g/mol
LogP1.11
Rot. Bonds5

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

methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluoro-4-methoxybenzoate (PubChem CID 169345882) has the molecular formula C13H11FN6O3 and a molecular weight of 318.27 g/mol. Its IUPAC name is methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluoro-4-methoxybenzoate
PubChem CID169345882
Molecular FormulaC13H11FN6O3
Molecular Weight318.27 g/mol
Exact Mass318.09
IUPAC Namemethyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluoro-4-methoxybenzoate
SMILESCOC(=O)c1cc(F)c(OC)c(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C13H11FN6O3/c1-22-11-9(14)3-7(13(21)23-2)4-10(11)16-6-8(5-15)12-17-19-20-18-12/h3-4,6,16H,1-2H3,(H,17,18,19,20)
InChIKeyDHDLBFPKSBOKHH-UHFFFAOYSA-N
XLogP1.11
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

dimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate
CID 169346788
3-(3,4-difluoro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343895
methyl 4-tert-butyl-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169345177
3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342487
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-N-methylbenzamide
CID 169346501
methyl 5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methoxybenzoate
CID 169343982
methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-4-(trifluoromethyl)benzoate
CID 169342990
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-4,5-dimethoxybenzamide
CID 169345786
methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate
CID 169344173
methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzoate
CID 169343746
ethyl 2-chloro-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoate
CID 169343691
3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342755

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluoro-4-methoxybenzoate?
The IUPAC name of methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluoro-4-methoxybenzoate (CID 169345882) is methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluoro-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluoro-4-methoxybenzoate?
The canonical SMILES for methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluoro-4-methoxybenzoate is COC(=O)c1cc(F)c(OC)c(NC=C(C#N)c2nn[nH]n2)c1.
What is the InChIKey of methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluoro-4-methoxybenzoate?
The InChIKey is DHDLBFPKSBOKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN6O3/c1-22-11-9(14)3-7(13(21)23-2)4-10(11)16-6-8(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 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluoro-4-methoxybenzoate?
methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluoro-4-methoxybenzoate has a molecular weight of 318.27 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluoro-4-methoxybenzoate is sourced from PubChem (CID 169345882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).