3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C10H6BrFN6 — CID 169342446

IUPAC3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cccc(Br)c1F)c1nn[nH]n1
InChIInChI=1S/C10H6BrFN6/c11-7-2-1-3-8(9(7)12)14-5-6(4-13)10-15-17-18-16-10/h1-3,5,14H,(H,15,16,17,18)
InChIKeyVSJCOVWBBGQIGN-UHFFFAOYSA-N
MW309.10 g/mol
LogP2.08
Rot. Bonds3

About 3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169342446) has the molecular formula C10H6BrFN6 and a molecular weight of 309.10 g/mol. Its IUPAC name is 3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169342446
Molecular FormulaC10H6BrFN6
Molecular Weight309.10 g/mol
Exact Mass307.98
IUPAC Name3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cccc(Br)c1F)c1nn[nH]n1
InChIInChI=1S/C10H6BrFN6/c11-7-2-1-3-8(9(7)12)14-5-6(4-13)10-15-17-18-16-10/h1-3,5,14H,(H,15,16,17,18)
InChIKeyVSJCOVWBBGQIGN-UHFFFAOYSA-N
XLogP2.08
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.10
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-bromo-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342452
3-[3-(difluoromethoxy)-2-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346269
3-bromo-6-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-fluorobenzoic acid
CID 169342797
3-(3-bromo-2-fluoro-6-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346711
3-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342240
3-(2-phenylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342546
3-(4,6-dibromo-2-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346600
3-(2-fluoro-5-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342431
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
CID 169342393
3-(4-bromo-3-chloro-2-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342415
3-(1H-indazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169347034
3-(3-bromo-4-fluoro-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343853

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169342446) is 3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1cccc(Br)c1F)c1nn[nH]n1.
What is the InChIKey of 3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is VSJCOVWBBGQIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrFN6/c11-7-2-1-3-8(9(7)12)14-5-6(4-13)10-15-17-18-16-10/h1-3,5,14H,(H,15,16,17,18).
What are the key properties of 3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 309.10 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169342446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).