3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid

C13H10N6O2 — CID 169344039

IUPAC3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid
SMILESN#CC(=CNc1cccc(C=CC(=O)O)c1)c1nn[nH]n1
InChIInChI=1S/C13H10N6O2/c14-7-10(13-16-18-19-17-13)8-15-11-3-1-2-9(6-11)4-5-12(20)21/h1-6,8,15H,(H,20,21)(H,16,17,18,19)
InChIKeySGNJMBODPVUGTF-UHFFFAOYSA-N
MW282.26 g/mol
LogP1.27
Rot. Bonds5

About 3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid

3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid (PubChem CID 169344039) has the molecular formula C13H10N6O2 and a molecular weight of 282.26 g/mol. Its IUPAC name is 3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid
PubChem CID169344039
Molecular FormulaC13H10N6O2
Molecular Weight282.26 g/mol
Exact Mass282.09
IUPAC Name3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid
SMILESN#CC(=CNc1cccc(C=CC(=O)O)c1)c1nn[nH]n1
InChIInChI=1S/C13H10N6O2/c14-7-10(13-16-18-19-17-13)8-15-11-3-1-2-9(6-11)4-5-12(20)21/h1-6,8,15H,(H,20,21)(H,16,17,18,19)
InChIKeySGNJMBODPVUGTF-UHFFFAOYSA-N
XLogP1.27
TPSA127.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid (CID 169344039) is 3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid is N#CC(=CNc1cccc(C=CC(=O)O)c1)c1nn[nH]n1.
What is the InChIKey of 3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is SGNJMBODPVUGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6O2/c14-7-10(13-16-18-19-17-13)8-15-11-3-1-2-9(6-11)4-5-12(20)21/h1-6,8,15H,(H,20,21)(H,16,17,18,19).
What are the key properties of 3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid?
3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 282.26 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 169344039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).