3-chloro-4-(2,3-dihydroxypropylamino)-5-iodobenzonitrile

C10H10ClIN2O2 — CID 168597486

IUPAC3-chloro-4-(2,3-dihydroxypropylamino)-5-iodobenzonitrile
SMILESN#Cc1cc(Cl)c(NCC(O)CO)c(I)c1
InChIInChI=1S/C10H10ClIN2O2/c11-8-1-6(3-13)2-9(12)10(8)14-4-7(16)5-15/h1-2,7,14-16H,4-5H2
InChIKeyIKZXASKMOMNYQN-UHFFFAOYSA-N
MW352.56 g/mol
LogP1.58
Rot. Bonds4

About 3-chloro-4-(2,3-dihydroxypropylamino)-5-iodobenzonitrile

3-chloro-4-(2,3-dihydroxypropylamino)-5-iodobenzonitrile (PubChem CID 168597486) has the molecular formula C10H10ClIN2O2 and a molecular weight of 352.56 g/mol. Its IUPAC name is 3-chloro-4-(2,3-dihydroxypropylamino)-5-iodobenzonitrile.

Molecular Properties

Compound Name3-chloro-4-(2,3-dihydroxypropylamino)-5-iodobenzonitrile
PubChem CID168597486
Molecular FormulaC10H10ClIN2O2
Molecular Weight352.56 g/mol
Exact Mass351.95
IUPAC Name3-chloro-4-(2,3-dihydroxypropylamino)-5-iodobenzonitrile
SMILESN#Cc1cc(Cl)c(NCC(O)CO)c(I)c1
InChIInChI=1S/C10H10ClIN2O2/c11-8-1-6(3-13)2-9(12)10(8)14-4-7(16)5-15/h1-2,7,14-16H,4-5H2
InChIKeyIKZXASKMOMNYQN-UHFFFAOYSA-N
XLogP1.58
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.56
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,3-dihydroxypropylamino)-5-iodobenzonitrile?
The IUPAC name of 3-chloro-4-(2,3-dihydroxypropylamino)-5-iodobenzonitrile (CID 168597486) is 3-chloro-4-(2,3-dihydroxypropylamino)-5-iodobenzonitrile.
What is the SMILES notation for 3-chloro-4-(2,3-dihydroxypropylamino)-5-iodobenzonitrile?
The canonical SMILES for 3-chloro-4-(2,3-dihydroxypropylamino)-5-iodobenzonitrile is N#Cc1cc(Cl)c(NCC(O)CO)c(I)c1.
What is the InChIKey of 3-chloro-4-(2,3-dihydroxypropylamino)-5-iodobenzonitrile?
The InChIKey is IKZXASKMOMNYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClIN2O2/c11-8-1-6(3-13)2-9(12)10(8)14-4-7(16)5-15/h1-2,7,14-16H,4-5H2.
What are the key properties of 3-chloro-4-(2,3-dihydroxypropylamino)-5-iodobenzonitrile?
3-chloro-4-(2,3-dihydroxypropylamino)-5-iodobenzonitrile has a molecular weight of 352.56 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2,3-dihydroxypropylamino)-5-iodobenzonitrile is sourced from PubChem (CID 168597486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).