3-[4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid

C13H9BrN6O2 — CID 169342974

IUPAC3-[4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid
SMILESN#CC(=CNc1cc(Br)ccc1C=CC(=O)O)c1nn[nH]n1
InChIInChI=1S/C13H9BrN6O2/c14-10-3-1-8(2-4-12(21)22)11(5-10)16-7-9(6-15)13-17-19-20-18-13/h1-5,7,16H,(H,21,22)(H,17,18,19,20)
InChIKeyTVFWIOHYKHCSBB-UHFFFAOYSA-N
MW361.16 g/mol
LogP2.04
Rot. Bonds5

About 3-[4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid

3-[4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid (PubChem CID 169342974) has the molecular formula C13H9BrN6O2 and a molecular weight of 361.16 g/mol. Its IUPAC name is 3-[4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid
PubChem CID169342974
Molecular FormulaC13H9BrN6O2
Molecular Weight361.16 g/mol
Exact Mass360.00
IUPAC Name3-[4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid
SMILESN#CC(=CNc1cc(Br)ccc1C=CC(=O)O)c1nn[nH]n1
InChIInChI=1S/C13H9BrN6O2/c14-10-3-1-8(2-4-12(21)22)11(5-10)16-7-9(6-15)13-17-19-20-18-13/h1-5,7,16H,(H,21,22)(H,17,18,19,20)
InChIKeyTVFWIOHYKHCSBB-UHFFFAOYSA-N
XLogP2.04
TPSA127.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.16
LogP ≤ 52.04
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-[4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid (CID 169342974) is 3-[4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid is N#CC(=CNc1cc(Br)ccc1C=CC(=O)O)c1nn[nH]n1.
What is the InChIKey of 3-[4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is TVFWIOHYKHCSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN6O2/c14-10-3-1-8(2-4-12(21)22)11(5-10)16-7-9(6-15)13-17-19-20-18-13/h1-5,7,16H,(H,21,22)(H,17,18,19,20).
What are the key properties of 3-[4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid?
3-[4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 361.16 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 169342974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).