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

C18H17N7O2 — CID 169345517

IUPAC3-[(2-cyclohexyl-1,3-dioxoisoindol-4-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cccc2c1C(=O)N(C1CCCCC1)C2=O)c1nn[nH]n1
InChIInChI=1S/C18H17N7O2/c19-9-11(16-21-23-24-22-16)10-20-14-8-4-7-13-15(14)18(27)25(17(13)26)12-5-2-1-3-6-12/h4,7-8,10,12,20H,1-3,5-6H2,(H,21,22,23,24)
InChIKeyYUSMQOCEPNPEGW-UHFFFAOYSA-N
MW363.38 g/mol
LogP2.10
Rot. Bonds4

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

3-[(2-cyclohexyl-1,3-dioxoisoindol-4-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169345517) has the molecular formula C18H17N7O2 and a molecular weight of 363.38 g/mol. Its IUPAC name is 3-[(2-cyclohexyl-1,3-dioxoisoindol-4-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[(2-cyclohexyl-1,3-dioxoisoindol-4-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169345517
Molecular FormulaC18H17N7O2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Name3-[(2-cyclohexyl-1,3-dioxoisoindol-4-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cccc2c1C(=O)N(C1CCCCC1)C2=O)c1nn[nH]n1
InChIInChI=1S/C18H17N7O2/c19-9-11(16-21-23-24-22-16)10-20-14-8-4-7-13-15(14)18(27)25(17(13)26)12-5-2-1-3-6-12/h4,7-8,10,12,20H,1-3,5-6H2,(H,21,22,23,24)
InChIKeyYUSMQOCEPNPEGW-UHFFFAOYSA-N
XLogP2.10
TPSA127.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.10
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-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345516
3-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345713
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-cyclooctylbenzamide
CID 169343082
3-(2-phenylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342546
3-[(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345319
3-[2-(pyrrolidin-1-ylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342822
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
CID 169342393
3-[4-(3-oxo-1H-isoindol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344111
3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342446
3-[2-(2-methoxyphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343565
3-[3-(2-methyl-5-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342849
3-[2-(3-hydroxypentan-3-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344140

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclohexyl-1,3-dioxoisoindol-4-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[(2-cyclohexyl-1,3-dioxoisoindol-4-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169345517) is 3-[(2-cyclohexyl-1,3-dioxoisoindol-4-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[(2-cyclohexyl-1,3-dioxoisoindol-4-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[(2-cyclohexyl-1,3-dioxoisoindol-4-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1cccc2c1C(=O)N(C1CCCCC1)C2=O)c1nn[nH]n1.
What is the InChIKey of 3-[(2-cyclohexyl-1,3-dioxoisoindol-4-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is YUSMQOCEPNPEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O2/c19-9-11(16-21-23-24-22-16)10-20-14-8-4-7-13-15(14)18(27)25(17(13)26)12-5-2-1-3-6-12/h4,7-8,10,12,20H,1-3,5-6H2,(H,21,22,23,24).
What are the key properties of 3-[(2-cyclohexyl-1,3-dioxoisoindol-4-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[(2-cyclohexyl-1,3-dioxoisoindol-4-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 363.38 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclohexyl-1,3-dioxoisoindol-4-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169345517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).