2-(3-cyanophenyl)-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-7-carboxylic acid

C17H15N3O3 — CID 89422881

IUPAC2-(3-cyanophenyl)-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-7-carboxylic acid
SMILESN#Cc1cccc(C2C[NH+]([O-])Cc3cc(C(=O)O)ccc3N2)c1
InChIInChI=1S/C17H15N3O3/c18-8-11-2-1-3-12(6-11)16-10-20(23)9-14-7-13(17(21)22)4-5-15(14)19-16/h1-7,16,19-20H,9-10H2,(H,21,22)
InChIKeyZTEJJQNGKZIENB-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.31
Rot. Bonds2

About 2-(3-cyanophenyl)-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-7-carboxylic acid

2-(3-cyanophenyl)-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-7-carboxylic acid (PubChem CID 89422881) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-(3-cyanophenyl)-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-7-carboxylic acid.

Molecular Properties

Compound Name2-(3-cyanophenyl)-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-7-carboxylic acid
PubChem CID89422881
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name2-(3-cyanophenyl)-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-7-carboxylic acid
SMILESN#Cc1cccc(C2C[NH+]([O-])Cc3cc(C(=O)O)ccc3N2)c1
InChIInChI=1S/C17H15N3O3/c18-8-11-2-1-3-12(6-11)16-10-20(23)9-14-7-13(17(21)22)4-5-15(14)19-16/h1-7,16,19-20H,9-10H2,(H,21,22)
InChIKeyZTEJJQNGKZIENB-UHFFFAOYSA-N
XLogP1.31
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanophenyl)-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-7-carboxylic acid?
The IUPAC name of 2-(3-cyanophenyl)-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-7-carboxylic acid (CID 89422881) is 2-(3-cyanophenyl)-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-7-carboxylic acid.
What is the SMILES notation for 2-(3-cyanophenyl)-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-7-carboxylic acid?
The canonical SMILES for 2-(3-cyanophenyl)-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-7-carboxylic acid is N#Cc1cccc(C2C[NH+]([O-])Cc3cc(C(=O)O)ccc3N2)c1.
What is the InChIKey of 2-(3-cyanophenyl)-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-7-carboxylic acid?
The InChIKey is ZTEJJQNGKZIENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c18-8-11-2-1-3-12(6-11)16-10-20(23)9-14-7-13(17(21)22)4-5-15(14)19-16/h1-7,16,19-20H,9-10H2,(H,21,22).
What are the key properties of 2-(3-cyanophenyl)-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-7-carboxylic acid?
2-(3-cyanophenyl)-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-7-carboxylic acid has a molecular weight of 309.33 g/mol, XLogP of 1.31, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanophenyl)-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-7-carboxylic acid is sourced from PubChem (CID 89422881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).