3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C11H9FN6O — CID 169342487

IUPAC3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCOc1ccc(NC=C(C#N)c2nn[nH]n2)c(F)c1
InChIInChI=1S/C11H9FN6O/c1-19-8-2-3-10(9(12)4-8)14-6-7(5-13)11-15-17-18-16-11/h2-4,6,14H,1H3,(H,15,16,17,18)
InChIKeyRYXBMSGUEAWWME-UHFFFAOYSA-N
MW260.23 g/mol
LogP1.32
Rot. Bonds4

About 3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169342487) has the molecular formula C11H9FN6O and a molecular weight of 260.23 g/mol. Its IUPAC name is 3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169342487
Molecular FormulaC11H9FN6O
Molecular Weight260.23 g/mol
Exact Mass260.08
IUPAC Name3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCOc1ccc(NC=C(C#N)c2nn[nH]n2)c(F)c1
InChIInChI=1S/C11H9FN6O/c1-19-8-2-3-10(9(12)4-8)14-6-7(5-13)11-15-17-18-16-11/h2-4,6,14H,1H3,(H,15,16,17,18)
InChIKeyRYXBMSGUEAWWME-UHFFFAOYSA-N
XLogP1.32
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-difluoro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343895
3-(5-methoxy-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342413
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-N-methylbenzamide
CID 169346501
3-[2-fluoro-5-methoxy-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344237
3-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346310
3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342755
3-[5-(dimethoxymethyl)-2-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346792
3-(2-fluoro-5-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342431
methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluoro-4-methoxybenzoate
CID 169345882
3-(4-fluoro-2-iodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346952
3-[4-(4-fluorophenoxy)-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346973
3-[4-(1-hydroxyethyl)-2-methoxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343851

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169342487) is 3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is COc1ccc(NC=C(C#N)c2nn[nH]n2)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is RYXBMSGUEAWWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN6O/c1-19-8-2-3-10(9(12)4-8)14-6-7(5-13)11-15-17-18-16-11/h2-4,6,14H,1H3,(H,15,16,17,18).
What are the key properties of 3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 260.23 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169342487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).