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

C19H13N7O2 — CID 169345516

IUPAC3-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1ccccc1N1C(=O)c2cccc(NC=C(C#N)c3nn[nH]n3)c2C1=O
InChIInChI=1S/C19H13N7O2/c1-11-5-2-3-8-15(11)26-18(27)13-6-4-7-14(16(13)19(26)28)21-10-12(9-20)17-22-24-25-23-17/h2-8,10,21H,1H3,(H,22,23,24,25)
InChIKeyREMHWWPYHRBWJC-UHFFFAOYSA-N
MW371.36 g/mol
LogP2.29
Rot. Bonds4

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

3-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169345516) has the molecular formula C19H13N7O2 and a molecular weight of 371.36 g/mol. Its IUPAC name is 3-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169345516
Molecular FormulaC19H13N7O2
Molecular Weight371.36 g/mol
Exact Mass371.11
IUPAC Name3-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1ccccc1N1C(=O)c2cccc(NC=C(C#N)c3nn[nH]n3)c2C1=O
InChIInChI=1S/C19H13N7O2/c1-11-5-2-3-8-15(11)26-18(27)13-6-4-7-14(16(13)19(26)28)21-10-12(9-20)17-22-24-25-23-17/h2-8,10,21H,1H3,(H,22,23,24,25)
InChIKeyREMHWWPYHRBWJC-UHFFFAOYSA-N
XLogP2.29
TPSA127.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 52.29
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-[(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345319
N-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]formamide
CID 168652528
3-(2-phenylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342546
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,3-dimethylphenyl)benzamide
CID 169343077
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
CID 169342393
3-[2-(5-methylfuran-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344029
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-cyano-N-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]acetamide
CID 168522994
3-[2-(2-methoxyphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343565
3-[2-(3-hydroxypentan-3-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344140
3-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343708
3-(2-methyl-3-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342160

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169345516) is 3-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is Cc1ccccc1N1C(=O)c2cccc(NC=C(C#N)c3nn[nH]n3)c2C1=O.
What is the InChIKey of 3-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is REMHWWPYHRBWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N7O2/c1-11-5-2-3-8-15(11)26-18(27)13-6-4-7-14(16(13)19(26)28)21-10-12(9-20)17-22-24-25-23-17/h2-8,10,21H,1H3,(H,22,23,24,25).
What are the key properties of 3-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 371.36 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169345516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).