4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzene-1,2-dicarbonitrile

C18H15N5O — CID 123166486

IUPAC4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzene-1,2-dicarbonitrile
SMILESCC(O)C(N)c1nc2ccc(-c3ccc(C#N)c(C#N)c3)cc2[nH]1
InChIInChI=1S/C18H15N5O/c1-10(24)17(21)18-22-15-5-4-12(7-16(15)23-18)11-2-3-13(8-19)14(6-11)9-20/h2-7,10,17,24H,21H2,1H3,(H,22,23)
InChIKeyJWWNLCHBQGZIIC-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.35
Rot. Bonds3

About 4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzene-1,2-dicarbonitrile

4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzene-1,2-dicarbonitrile (PubChem CID 123166486) has the molecular formula C18H15N5O and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzene-1,2-dicarbonitrile
PubChem CID123166486
Molecular FormulaC18H15N5O
Molecular Weight317.35 g/mol
Exact Mass317.13
IUPAC Name4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzene-1,2-dicarbonitrile
SMILESCC(O)C(N)c1nc2ccc(-c3ccc(C#N)c(C#N)c3)cc2[nH]1
InChIInChI=1S/C18H15N5O/c1-10(24)17(21)18-22-15-5-4-12(7-16(15)23-18)11-2-3-13(8-19)14(6-11)9-20/h2-7,10,17,24H,21H2,1H3,(H,22,23)
InChIKeyJWWNLCHBQGZIIC-UHFFFAOYSA-N
XLogP2.35
TPSA122.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzene-1,2-dicarbonitrile (CID 123166486) is 4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzene-1,2-dicarbonitrile is CC(O)C(N)c1nc2ccc(-c3ccc(C#N)c(C#N)c3)cc2[nH]1.
What is the InChIKey of 4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzene-1,2-dicarbonitrile?
The InChIKey is JWWNLCHBQGZIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O/c1-10(24)17(21)18-22-15-5-4-12(7-16(15)23-18)11-2-3-13(8-19)14(6-11)9-20/h2-7,10,17,24H,21H2,1H3,(H,22,23).
What are the key properties of 4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzene-1,2-dicarbonitrile?
4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzene-1,2-dicarbonitrile has a molecular weight of 317.35 g/mol, XLogP of 2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 123166486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).