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

C12H10FN7O — CID 169344285

IUPAC3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(F)c(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C12H10FN7O/c1-15-12(21)7-2-3-9(13)10(4-7)16-6-8(5-14)11-17-19-20-18-11/h2-4,6,16H,1H3,(H,15,21)(H,17,18,19,20)
InChIKeyVMRBMFJVPQDZDM-UHFFFAOYSA-N
MW287.26 g/mol
LogP0.67
Rot. Bonds4

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

3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluoro-N-methylbenzamide (PubChem CID 169344285) has the molecular formula C12H10FN7O and a molecular weight of 287.26 g/mol. Its IUPAC name is 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluoro-N-methylbenzamide
PubChem CID169344285
Molecular FormulaC12H10FN7O
Molecular Weight287.26 g/mol
Exact Mass287.09
IUPAC Name3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(F)c(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C12H10FN7O/c1-15-12(21)7-2-3-9(13)10(4-7)16-6-8(5-14)11-17-19-20-18-11/h2-4,6,16H,1H3,(H,15,21)(H,17,18,19,20)
InChIKeyVMRBMFJVPQDZDM-UHFFFAOYSA-N
XLogP0.67
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluoro-N-methylbenzamide?
The IUPAC name of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluoro-N-methylbenzamide (CID 169344285) is 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluoro-N-methylbenzamide.
What is the SMILES notation for 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluoro-N-methylbenzamide?
The canonical SMILES for 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluoro-N-methylbenzamide is CNC(=O)c1ccc(F)c(NC=C(C#N)c2nn[nH]n2)c1.
What is the InChIKey of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluoro-N-methylbenzamide?
The InChIKey is VMRBMFJVPQDZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN7O/c1-15-12(21)7-2-3-9(13)10(4-7)16-6-8(5-14)11-17-19-20-18-11/h2-4,6,16H,1H3,(H,15,21)(H,17,18,19,20).
What are the key properties of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluoro-N-methylbenzamide?
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluoro-N-methylbenzamide has a molecular weight of 287.26 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 169344285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).