3-[(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C22H13N7O2 — CID 169345319

IUPAC3-[(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc2c3c(cccc13)C(=O)N(c1ccccc1)C2=O)c1nn[nH]n1
InChIInChI=1S/C22H13N7O2/c23-11-13(20-25-27-28-26-20)12-24-18-10-9-17-19-15(18)7-4-8-16(19)21(30)29(22(17)31)14-5-2-1-3-6-14/h1-10,12,24H,(H,25,26,27,28)
InChIKeyFBFSMBIEJLNXSA-UHFFFAOYSA-N
MW407.39 g/mol
LogP3.13
Rot. Bonds4

About 3-[(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169345319) has the molecular formula C22H13N7O2 and a molecular weight of 407.39 g/mol. Its IUPAC name is 3-[(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169345319
Molecular FormulaC22H13N7O2
Molecular Weight407.39 g/mol
Exact Mass407.11
IUPAC Name3-[(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc2c3c(cccc13)C(=O)N(c1ccccc1)C2=O)c1nn[nH]n1
InChIInChI=1S/C22H13N7O2/c23-11-13(20-25-27-28-26-20)12-24-18-10-9-17-19-15(18)7-4-8-16(19)21(30)29(22(17)31)14-5-2-1-3-6-14/h1-10,12,24H,(H,25,26,27,28)
InChIKeyFBFSMBIEJLNXSA-UHFFFAOYSA-N
XLogP3.13
TPSA127.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 53.13
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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Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169345319) is 3-[(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccc2c3c(cccc13)C(=O)N(c1ccccc1)C2=O)c1nn[nH]n1.
What is the InChIKey of 3-[(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is FBFSMBIEJLNXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N7O2/c23-11-13(20-25-27-28-26-20)12-24-18-10-9-17-19-15(18)7-4-8-16(19)21(30)29(22(17)31)14-5-2-1-3-6-14/h1-10,12,24H,(H,25,26,27,28).
What are the key properties of 3-[(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 407.39 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169345319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).