3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzonitrile

C11H11ClN2O4 — CID 171894441

IUPAC3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzonitrile
SMILESN#Cc1cc(C(O)C(O)CCCl)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H11ClN2O4/c12-2-1-10(15)11(16)8-3-7(6-13)4-9(5-8)14(17)18/h3-5,10-11,15-16H,1-2H2
InChIKeyWYISIWGFXGIVBS-UHFFFAOYSA-N
MW270.67 g/mol
LogP1.49
Rot. Bonds5

About 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzonitrile

3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzonitrile (PubChem CID 171894441) has the molecular formula C11H11ClN2O4 and a molecular weight of 270.67 g/mol. Its IUPAC name is 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzonitrile
PubChem CID171894441
Molecular FormulaC11H11ClN2O4
Molecular Weight270.67 g/mol
Exact Mass270.04
IUPAC Name3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzonitrile
SMILESN#Cc1cc(C(O)C(O)CCCl)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H11ClN2O4/c12-2-1-10(15)11(16)8-3-7(6-13)4-9(5-8)14(17)18/h3-5,10-11,15-16H,1-2H2
InChIKeyWYISIWGFXGIVBS-UHFFFAOYSA-N
XLogP1.49
TPSA107.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-(3-methyl-5-nitrophenyl)butane-1,2-diol
CID 171894280
methyl 4-(3-cyano-5-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896231
methyl 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171894761
3,5-dinitrobenzonitrile
CID 20062
4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol
CID 171894274
1-(4-amino-3-nitrophenyl)-4-chlorobutane-1,2-diol
CID 171894192
2-(4-chloro-1,2-dihydroxybutyl)-4-nitrobenzoic acid
CID 171894716
3,4-dihydroxy-4-(3-methoxy-5-nitrophenyl)butanenitrile
CID 171901672
5-(3-chloro-1,2-dihydroxypropyl)pyridine-3-carbonitrile
CID 171861687
3-(3-chloro-1,2-dihydroxypropyl)-5-fluorobenzonitrile
CID 171862066
1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874192
4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol
CID 171893381

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzonitrile?
The IUPAC name of 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzonitrile (CID 171894441) is 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzonitrile.
What is the SMILES notation for 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzonitrile?
The canonical SMILES for 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzonitrile is N#Cc1cc(C(O)C(O)CCCl)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzonitrile?
The InChIKey is WYISIWGFXGIVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O4/c12-2-1-10(15)11(16)8-3-7(6-13)4-9(5-8)14(17)18/h3-5,10-11,15-16H,1-2H2.
What are the key properties of 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzonitrile?
3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzonitrile has a molecular weight of 270.67 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzonitrile is sourced from PubChem (CID 171894441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).