3-[2-(2-methoxyphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C17H14N6O — CID 169343565

IUPAC3-[2-(2-methoxyphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCOc1ccccc1-c1ccccc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C17H14N6O/c1-24-16-9-5-3-7-14(16)13-6-2-4-8-15(13)19-11-12(10-18)17-20-22-23-21-17/h2-9,11,19H,1H3,(H,20,21,22,23)
InChIKeyVGAGZMACHNBPDN-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.85
Rot. Bonds5

About 3-[2-(2-methoxyphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[2-(2-methoxyphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343565) has the molecular formula C17H14N6O and a molecular weight of 318.34 g/mol. Its IUPAC name is 3-[2-(2-methoxyphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-(2-methoxyphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169343565
Molecular FormulaC17H14N6O
Molecular Weight318.34 g/mol
Exact Mass318.12
IUPAC Name3-[2-(2-methoxyphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCOc1ccccc1-c1ccccc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C17H14N6O/c1-24-16-9-5-3-7-14(16)13-6-2-4-8-15(13)19-11-12(10-18)17-20-22-23-21-17/h2-9,11,19H,1H3,(H,20,21,22,23)
InChIKeyVGAGZMACHNBPDN-UHFFFAOYSA-N
XLogP2.85
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.85
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-(2-phenylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342546
3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342450
3-[3-methoxy-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343903
3-[2-(2-hydroxyethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345345
methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzoate
CID 169343746
3-[2-(5-methylfuran-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344029
3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342755
3-[2-(2-ethoxyethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342911
3-[2-(2,2-difluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343455
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
CID 169342393
3-[2-(1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346166

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[2-(2-methoxyphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343565) is 3-[2-(2-methoxyphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-(2-methoxyphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[2-(2-methoxyphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is COc1ccccc1-c1ccccc1NC=C(C#N)c1nn[nH]n1.
What is the InChIKey of 3-[2-(2-methoxyphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is VGAGZMACHNBPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O/c1-24-16-9-5-3-7-14(16)13-6-2-4-8-15(13)19-11-12(10-18)17-20-22-23-21-17/h2-9,11,19H,1H3,(H,20,21,22,23).
What are the key properties of 3-[2-(2-methoxyphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[2-(2-methoxyphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 318.34 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).