3-[4-(3-chlorophenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C16H11ClN6O — CID 169342917

IUPAC3-[4-(3-chlorophenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(Oc2cccc(Cl)c2)cc1)c1nn[nH]n1
InChIInChI=1S/C16H11ClN6O/c17-12-2-1-3-15(8-12)24-14-6-4-13(5-7-14)19-10-11(9-18)16-20-22-23-21-16/h1-8,10,19H,(H,20,21,22,23)
InChIKeyJLBCXIVTQFGXIL-UHFFFAOYSA-N
MW338.76 g/mol
LogP3.62
Rot. Bonds5

About 3-[4-(3-chlorophenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[4-(3-chlorophenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169342917) has the molecular formula C16H11ClN6O and a molecular weight of 338.76 g/mol. Its IUPAC name is 3-[4-(3-chlorophenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(3-chlorophenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169342917
Molecular FormulaC16H11ClN6O
Molecular Weight338.76 g/mol
Exact Mass338.07
IUPAC Name3-[4-(3-chlorophenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(Oc2cccc(Cl)c2)cc1)c1nn[nH]n1
InChIInChI=1S/C16H11ClN6O/c17-12-2-1-3-15(8-12)24-14-6-4-13(5-7-14)19-10-11(9-18)16-20-22-23-21-16/h1-8,10,19H,(H,20,21,22,23)
InChIKeyJLBCXIVTQFGXIL-UHFFFAOYSA-N
XLogP3.62
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.76
LogP ≤ 53.62
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-[4-(1,3-dioxoisoindol-5-yl)oxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346442
3-[3-chloro-4-(4-methoxyphenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345191
3-(4-phenylmethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342379
3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342652
N-(3-chlorophenyl)-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzamide
CID 169346329
3-[3-(2-phenoxyethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343189
3-[4-(4-fluorophenoxy)-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346973
3-[3-(3,4-dichlorophenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344292
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
3-[3-(hydroxymethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342243
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
2,4-dichloro-N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]benzamide
CID 169344301

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[4-(3-chlorophenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169342917) is 3-[4-(3-chlorophenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-(3-chlorophenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[4-(3-chlorophenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccc(Oc2cccc(Cl)c2)cc1)c1nn[nH]n1.
What is the InChIKey of 3-[4-(3-chlorophenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is JLBCXIVTQFGXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN6O/c17-12-2-1-3-15(8-12)24-14-6-4-13(5-7-14)19-10-11(9-18)16-20-22-23-21-16/h1-8,10,19H,(H,20,21,22,23).
What are the key properties of 3-[4-(3-chlorophenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[4-(3-chlorophenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 338.76 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorophenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169342917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).