N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide

C12H11N7O — CID 169342393

IUPACN-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C12H11N7O/c1-8(20)15-11-5-3-2-4-10(11)14-7-9(6-13)12-16-18-19-17-12/h2-5,7,14H,1H3,(H,15,20)(H,16,17,18,19)
InChIKeyWOMJMRIXSXJCHO-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.13
Rot. Bonds4

About N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide

N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide (PubChem CID 169342393) has the molecular formula C12H11N7O and a molecular weight of 269.27 g/mol. Its IUPAC name is N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
PubChem CID169342393
Molecular FormulaC12H11N7O
Molecular Weight269.27 g/mol
Exact Mass269.10
IUPAC NameN-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C12H11N7O/c1-8(20)15-11-5-3-2-4-10(11)14-7-9(6-13)12-16-18-19-17-12/h2-5,7,14H,1H3,(H,15,20)(H,16,17,18,19)
InChIKeyWOMJMRIXSXJCHO-UHFFFAOYSA-N
XLogP1.13
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.13
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 N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide?
The IUPAC name of N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide (CID 169342393) is N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide.
What is the SMILES notation for N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide?
The canonical SMILES for N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide is CC(=O)Nc1ccccc1NC=C(C#N)c1nn[nH]n1.
What is the InChIKey of N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide?
The InChIKey is WOMJMRIXSXJCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N7O/c1-8(20)15-11-5-3-2-4-10(11)14-7-9(6-13)12-16-18-19-17-12/h2-5,7,14H,1H3,(H,15,20)(H,16,17,18,19).
What are the key properties of N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide?
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide has a molecular weight of 269.27 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide is sourced from PubChem (CID 169342393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).