1-(3-amino-2-hydroxypropyl)imidazole-4,5-dicarbonitrile

C8H9N5O — CID 112595077

IUPAC1-(3-amino-2-hydroxypropyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CC(O)CN)c1C#N
InChIInChI=1S/C8H9N5O/c9-1-6(14)4-13-5-12-7(2-10)8(13)3-11/h5-6,14H,1,4,9H2
InChIKeyDDIMQANXBNZVBT-UHFFFAOYSA-N
MW191.19 g/mol
LogP-1.05
Rot. Bonds3

About 1-(3-amino-2-hydroxypropyl)imidazole-4,5-dicarbonitrile

1-(3-amino-2-hydroxypropyl)imidazole-4,5-dicarbonitrile (PubChem CID 112595077) has the molecular formula C8H9N5O and a molecular weight of 191.19 g/mol. Its IUPAC name is 1-(3-amino-2-hydroxypropyl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(3-amino-2-hydroxypropyl)imidazole-4,5-dicarbonitrile
PubChem CID112595077
Molecular FormulaC8H9N5O
Molecular Weight191.19 g/mol
Exact Mass191.08
IUPAC Name1-(3-amino-2-hydroxypropyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CC(O)CN)c1C#N
InChIInChI=1S/C8H9N5O/c9-1-6(14)4-13-5-12-7(2-10)8(13)3-11/h5-6,14H,1,4,9H2
InChIKeyDDIMQANXBNZVBT-UHFFFAOYSA-N
XLogP-1.05
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S)-3-amino-2-hydroxypropyl]imidazole-4,5-dicarbonitrile
CID 130492578
1-(2-hydroxypropyl)imidazole-4,5-dicarbonitrile
CID 112595298
1-(2-hydroxy-3-propan-2-yloxypropyl)imidazole-4,5-dicarbonitrile
CID 112568361
1-(2-aminopropyl)imidazole-4,5-dicarbonitrile
CID 102689223
1-[2-hydroxy-3-(propylamino)propyl]imidazole-4,5-dicarbonitrile
CID 112595078
1-(2-chloroethyl)imidazole-4,5-dicarbonitrile
CID 112595041
1-prop-2-ynylimidazole-4,5-dicarbonitrile
CID 112595691
1-(2-phenyl-3-sulfanylpropyl)imidazole-4,5-dicarbonitrile
CID 112595930
1-(methoxymethyl)imidazole-4,5-dicarbonitrile
CID 15054275
(2S)-1-amino-3-(4,5-dimethylimidazol-1-yl)propan-2-ol
CID 94410818
1-(3-oxobutyl)imidazole-4,5-dicarbonitrile
CID 112595254
5-(4,5-dicyanoimidazol-1-yl)pentanoic acid
CID 112595008

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-hydroxypropyl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(3-amino-2-hydroxypropyl)imidazole-4,5-dicarbonitrile (CID 112595077) is 1-(3-amino-2-hydroxypropyl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(3-amino-2-hydroxypropyl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(3-amino-2-hydroxypropyl)imidazole-4,5-dicarbonitrile is N#Cc1ncn(CC(O)CN)c1C#N.
What is the InChIKey of 1-(3-amino-2-hydroxypropyl)imidazole-4,5-dicarbonitrile?
The InChIKey is DDIMQANXBNZVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O/c9-1-6(14)4-13-5-12-7(2-10)8(13)3-11/h5-6,14H,1,4,9H2.
What are the key properties of 1-(3-amino-2-hydroxypropyl)imidazole-4,5-dicarbonitrile?
1-(3-amino-2-hydroxypropyl)imidazole-4,5-dicarbonitrile has a molecular weight of 191.19 g/mol, XLogP of -1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-hydroxypropyl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112595077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).