pyrrolo[3,2-h][1,3]benzodiazepine-7,10-dicarbonitrile

C13H5N5 — CID 172544094

IUPACpyrrolo[3,2-h][1,3]benzodiazepine-7,10-dicarbonitrile
SMILESN#Cc1cnc2c(C#N)c3ncnccc3cc12
InChIInChI=1S/C13H5N5/c14-4-9-6-17-13-10(9)3-8-1-2-16-7-18-12(8)11(13)5-15/h1-3,6-7H
InChIKeyWMWROPJIXYZVTF-UHFFFAOYSA-N
MW231.22 g/mol
LogP1.92
Rot. Bonds

About pyrrolo[3,2-h][1,3]benzodiazepine-7,10-dicarbonitrile

pyrrolo[3,2-h][1,3]benzodiazepine-7,10-dicarbonitrile (PubChem CID 172544094) has the molecular formula C13H5N5 and a molecular weight of 231.22 g/mol. Its IUPAC name is pyrrolo[3,2-h][1,3]benzodiazepine-7,10-dicarbonitrile.

Molecular Properties

Compound Namepyrrolo[3,2-h][1,3]benzodiazepine-7,10-dicarbonitrile
PubChem CID172544094
Molecular FormulaC13H5N5
Molecular Weight231.22 g/mol
Exact Mass231.05
IUPAC Namepyrrolo[3,2-h][1,3]benzodiazepine-7,10-dicarbonitrile
SMILESN#Cc1cnc2c(C#N)c3ncnccc3cc12
InChIInChI=1S/C13H5N5/c14-4-9-6-17-13-10(9)3-8-1-2-16-7-18-12(8)11(13)5-15/h1-3,6-7H
InChIKeyWMWROPJIXYZVTF-UHFFFAOYSA-N
XLogP1.92
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-2,6-di(pyrimidin-4-yl)pyridine-3-carbonitrile
CID 138554948
1-methyl-6-pyrimidin-4-yl-3,4-dihydro-2H-quinoline-7-carbonitrile
CID 121385708
8-ethynylquinoline-7-carbonitrile
CID 121226483
pyrido[4,3-h]quinazoline
CID 118895264
8-aminoquinoline-3-carbonitrile
CID 131425885
9-bromobenzo[h]isoquinoline-6-carbonitrile
CID 57455559
11-amino-2,4,6,10-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,7,9,11,13-heptaene-8,12,14-tricarbonitrile
CID 172544513
hydron;isoquinoline-5-carbonitrile
CID 174960346
2-[3-(2-cyanophenyl)-2-pyrimidin-4-ylphenyl]benzonitrile
CID 54598273
3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene-10,11-dicarbonitrile
CID 139436354
3-phenylquinoline-8-carbonitrile
CID 25208899
6-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene-10,11-dicarbonitrile
CID 139436457

Frequently Asked Questions

What is the IUPAC name of pyrrolo[3,2-h][1,3]benzodiazepine-7,10-dicarbonitrile?
The IUPAC name of pyrrolo[3,2-h][1,3]benzodiazepine-7,10-dicarbonitrile (CID 172544094) is pyrrolo[3,2-h][1,3]benzodiazepine-7,10-dicarbonitrile.
What is the SMILES notation for pyrrolo[3,2-h][1,3]benzodiazepine-7,10-dicarbonitrile?
The canonical SMILES for pyrrolo[3,2-h][1,3]benzodiazepine-7,10-dicarbonitrile is N#Cc1cnc2c(C#N)c3ncnccc3cc12.
What is the InChIKey of pyrrolo[3,2-h][1,3]benzodiazepine-7,10-dicarbonitrile?
The InChIKey is WMWROPJIXYZVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5N5/c14-4-9-6-17-13-10(9)3-8-1-2-16-7-18-12(8)11(13)5-15/h1-3,6-7H.
What are the key properties of pyrrolo[3,2-h][1,3]benzodiazepine-7,10-dicarbonitrile?
pyrrolo[3,2-h][1,3]benzodiazepine-7,10-dicarbonitrile has a molecular weight of 231.22 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolo[3,2-h][1,3]benzodiazepine-7,10-dicarbonitrile is sourced from PubChem (CID 172544094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).