2-(4,5-dibromothiophen-2-yl)-2-(3-hydroxypropylamino)acetonitrile

C9H10Br2N2OS — CID 102840432

IUPAC2-(4,5-dibromothiophen-2-yl)-2-(3-hydroxypropylamino)acetonitrile
SMILESN#CC(NCCCO)c1cc(Br)c(Br)s1
InChIInChI=1S/C9H10Br2N2OS/c10-6-4-8(15-9(6)11)7(5-12)13-2-1-3-14/h4,7,13-14H,1-3H2
InChIKeySPHMKOVARJBROG-UHFFFAOYSA-N
MW354.07 g/mol
LogP2.81
Rot. Bonds5

About 2-(4,5-dibromothiophen-2-yl)-2-(3-hydroxypropylamino)acetonitrile

2-(4,5-dibromothiophen-2-yl)-2-(3-hydroxypropylamino)acetonitrile (PubChem CID 102840432) has the molecular formula C9H10Br2N2OS and a molecular weight of 354.07 g/mol. Its IUPAC name is 2-(4,5-dibromothiophen-2-yl)-2-(3-hydroxypropylamino)acetonitrile.

Molecular Properties

Compound Name2-(4,5-dibromothiophen-2-yl)-2-(3-hydroxypropylamino)acetonitrile
PubChem CID102840432
Molecular FormulaC9H10Br2N2OS
Molecular Weight354.07 g/mol
Exact Mass351.89
IUPAC Name2-(4,5-dibromothiophen-2-yl)-2-(3-hydroxypropylamino)acetonitrile
SMILESN#CC(NCCCO)c1cc(Br)c(Br)s1
InChIInChI=1S/C9H10Br2N2OS/c10-6-4-8(15-9(6)11)7(5-12)13-2-1-3-14/h4,7,13-14H,1-3H2
InChIKeySPHMKOVARJBROG-UHFFFAOYSA-N
XLogP2.81
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.07
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-amino-1-(4,5-dibromothiophen-2-yl)ethyl]amino]pentan-1-ol
CID 107316823
(4R)-4-amino-4-(4,5-dibromothiophen-2-yl)butan-1-ol;hydrochloride
CID 171215570
2-amino-2-(4,5-dibromothiophen-2-yl)ethanol
CID 103846013
2-(3-hydroxypropylamino)-2-(2,4,6-trimethoxyphenyl)acetonitrile
CID 62586256
2-(3-hydroxypropylamino)-2-(4-methyl-1,3-thiazol-2-yl)acetonitrile
CID 104770292
5-[cyano-(3-hydroxypropylamino)methyl]-2-fluorobenzonitrile
CID 114018008
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)acetonitrile
CID 62586070
2-(4-bromothiophen-2-yl)-2-(propylamino)acetonitrile
CID 61345805
2-(3-hydroxypropylamino)-2-(3-phenoxyphenyl)acetonitrile
CID 62585886
2-(3-hydroxypropylamino)-2-(6-methyl-3-pyridinyl)acetonitrile
CID 104822479
2-(4-bromo-5-chlorothiophen-2-yl)-2-(methylamino)acetonitrile
CID 102840089
2-(2-ethoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile
CID 62586976

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dibromothiophen-2-yl)-2-(3-hydroxypropylamino)acetonitrile?
The IUPAC name of 2-(4,5-dibromothiophen-2-yl)-2-(3-hydroxypropylamino)acetonitrile (CID 102840432) is 2-(4,5-dibromothiophen-2-yl)-2-(3-hydroxypropylamino)acetonitrile.
What is the SMILES notation for 2-(4,5-dibromothiophen-2-yl)-2-(3-hydroxypropylamino)acetonitrile?
The canonical SMILES for 2-(4,5-dibromothiophen-2-yl)-2-(3-hydroxypropylamino)acetonitrile is N#CC(NCCCO)c1cc(Br)c(Br)s1.
What is the InChIKey of 2-(4,5-dibromothiophen-2-yl)-2-(3-hydroxypropylamino)acetonitrile?
The InChIKey is SPHMKOVARJBROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2N2OS/c10-6-4-8(15-9(6)11)7(5-12)13-2-1-3-14/h4,7,13-14H,1-3H2.
What are the key properties of 2-(4,5-dibromothiophen-2-yl)-2-(3-hydroxypropylamino)acetonitrile?
2-(4,5-dibromothiophen-2-yl)-2-(3-hydroxypropylamino)acetonitrile has a molecular weight of 354.07 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dibromothiophen-2-yl)-2-(3-hydroxypropylamino)acetonitrile is sourced from PubChem (CID 102840432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).