3-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C13H12N8O — CID 169345713

IUPAC3-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cccc2c1NCCNC2=O)c1nn[nH]n1
InChIInChI=1S/C13H12N8O/c14-6-8(12-18-20-21-19-12)7-17-10-3-1-2-9-11(10)15-4-5-16-13(9)22/h1-3,7,15,17H,4-5H2,(H,16,22)(H,18,19,20,21)
InChIKeyFQDADPQCDIGYMD-UHFFFAOYSA-N
MW296.29 g/mol
LogP0.33
Rot. Bonds3

About 3-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169345713) has the molecular formula C13H12N8O and a molecular weight of 296.29 g/mol. Its IUPAC name is 3-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169345713
Molecular FormulaC13H12N8O
Molecular Weight296.29 g/mol
Exact Mass296.11
IUPAC Name3-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cccc2c1NCCNC2=O)c1nn[nH]n1
InChIInChI=1S/C13H12N8O/c14-6-8(12-18-20-21-19-12)7-17-10-3-1-2-9-11(10)15-4-5-16-13(9)22/h1-3,7,15,17H,4-5H2,(H,16,22)(H,18,19,20,21)
InChIKeyFQDADPQCDIGYMD-UHFFFAOYSA-N
XLogP0.33
TPSA131.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2-phenylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342546
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
CID 169342393
3-[(2-cyclohexyl-1,3-dioxoisoindol-4-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345517
3-[2-(1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346166
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
8-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1-sulfonic acid
CID 169347031
3-(3-bromo-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342452
3-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345516
3-(1H-indazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169347034
methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzoate
CID 169343746
3-[(5-nitronaphthalen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345165

Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169345713) is 3-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1cccc2c1NCCNC2=O)c1nn[nH]n1.
What is the InChIKey of 3-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is FQDADPQCDIGYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N8O/c14-6-8(12-18-20-21-19-12)7-17-10-3-1-2-9-11(10)15-4-5-16-13(9)22/h1-3,7,15,17H,4-5H2,(H,16,22)(H,18,19,20,21).
What are the key properties of 3-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 296.29 g/mol, XLogP of 0.33, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169345713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).