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

C16H15N7O2 — CID 169343253

IUPAC3-[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC(C)CN1C(=O)c2ccc(NC=C(C#N)c3nn[nH]n3)cc2C1=O
InChIInChI=1S/C16H15N7O2/c1-9(2)8-23-15(24)12-4-3-11(5-13(12)16(23)25)18-7-10(6-17)14-19-21-22-20-14/h3-5,7,9,18H,8H2,1-2H3,(H,19,20,21,22)
InChIKeyRWEVPQNDTONIGW-UHFFFAOYSA-N
MW337.34 g/mol
LogP1.43
Rot. Bonds5

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

3-[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343253) has the molecular formula C16H15N7O2 and a molecular weight of 337.34 g/mol. Its IUPAC name is 3-[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169343253
Molecular FormulaC16H15N7O2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC Name3-[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC(C)CN1C(=O)c2ccc(NC=C(C#N)c3nn[nH]n3)cc2C1=O
InChIInChI=1S/C16H15N7O2/c1-9(2)8-23-15(24)12-4-3-11(5-13(12)16(23)25)18-7-10(6-17)14-19-21-22-20-14/h3-5,7,9,18H,8H2,1-2H3,(H,19,20,21,22)
InChIKeyRWEVPQNDTONIGW-UHFFFAOYSA-N
XLogP1.43
TPSA127.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3-propan-2-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346776
3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342652
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
3-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346055
2-(2H-tetrazol-5-yl)-3-[(1,3,3-trimethyl-2-oxoindol-5-yl)amino]prop-2-enenitrile
CID 169346410
3-[4-(1,3-dioxoisoindol-5-yl)oxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346442
3-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345576
3-[4-(3-oxo-1H-isoindol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344111
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343
3-[3-(3,4-dichlorophenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344292
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(dimethylamino)benzoic acid
CID 169346232
3-[4-propan-2-yloxy-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343139

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343253) is 3-[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CC(C)CN1C(=O)c2ccc(NC=C(C#N)c3nn[nH]n3)cc2C1=O.
What is the InChIKey of 3-[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is RWEVPQNDTONIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O2/c1-9(2)8-23-15(24)12-4-3-11(5-13(12)16(23)25)18-7-10(6-17)14-19-21-22-20-14/h3-5,7,9,18H,8H2,1-2H3,(H,19,20,21,22).
What are the key properties of 3-[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 337.34 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).