3-[4-(1,3-dioxoisoindol-5-yl)oxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C18H11N7O3 — CID 169346442

IUPAC3-[4-(1,3-dioxoisoindol-5-yl)oxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1)c1nn[nH]n1
InChIInChI=1S/C18H11N7O3/c19-8-10(16-22-24-25-23-16)9-20-11-1-3-12(4-2-11)28-13-5-6-14-15(7-13)18(27)21-17(14)26/h1-7,9,20H,(H,21,26,27)(H,22,23,24,25)
InChIKeyFHTZDJWKFNDBCN-UHFFFAOYSA-N
MW373.33 g/mol
LogP1.85
Rot. Bonds5

About 3-[4-(1,3-dioxoisoindol-5-yl)oxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[4-(1,3-dioxoisoindol-5-yl)oxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169346442) has the molecular formula C18H11N7O3 and a molecular weight of 373.33 g/mol. Its IUPAC name is 3-[4-(1,3-dioxoisoindol-5-yl)oxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(1,3-dioxoisoindol-5-yl)oxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169346442
Molecular FormulaC18H11N7O3
Molecular Weight373.33 g/mol
Exact Mass373.09
IUPAC Name3-[4-(1,3-dioxoisoindol-5-yl)oxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1)c1nn[nH]n1
InChIInChI=1S/C18H11N7O3/c19-8-10(16-22-24-25-23-16)9-20-11-1-3-12(4-2-11)28-13-5-6-14-15(7-13)18(27)21-17(14)26/h1-7,9,20H,(H,21,26,27)(H,22,23,24,25)
InChIKeyFHTZDJWKFNDBCN-UHFFFAOYSA-N
XLogP1.85
TPSA145.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-chlorophenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342917
3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342652
3-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346055
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343
3-[4-(4-fluorophenoxy)-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346973
3-(4-phenylmethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342379
N-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]formamide
CID 168651629
3-[3-chloro-4-(4-methoxyphenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345191
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid
CID 169346937
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(methylamino)benzonitrile
CID 169346229

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-dioxoisoindol-5-yl)oxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[4-(1,3-dioxoisoindol-5-yl)oxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169346442) is 3-[4-(1,3-dioxoisoindol-5-yl)oxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-(1,3-dioxoisoindol-5-yl)oxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[4-(1,3-dioxoisoindol-5-yl)oxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1)c1nn[nH]n1.
What is the InChIKey of 3-[4-(1,3-dioxoisoindol-5-yl)oxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is FHTZDJWKFNDBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N7O3/c19-8-10(16-22-24-25-23-16)9-20-11-1-3-12(4-2-11)28-13-5-6-14-15(7-13)18(27)21-17(14)26/h1-7,9,20H,(H,21,26,27)(H,22,23,24,25).
What are the key properties of 3-[4-(1,3-dioxoisoindol-5-yl)oxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[4-(1,3-dioxoisoindol-5-yl)oxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 373.33 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-dioxoisoindol-5-yl)oxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169346442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).