3-(3-azido-1,2-dihydroxypropyl)-5-chlorobenzonitrile

C10H9ClN4O2 — CID 170826051

IUPAC3-(3-azido-1,2-dihydroxypropyl)-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(C(O)C(O)CN=[N+]=[N-])c1
InChIInChI=1S/C10H9ClN4O2/c11-8-2-6(4-12)1-7(3-8)10(17)9(16)5-14-15-13/h1-3,9-10,16-17H,5H2
InChIKeyDTTDEWZBZRAMPR-UHFFFAOYSA-N
MW252.66 g/mol
LogP1.92
Rot. Bonds4

About 3-(3-azido-1,2-dihydroxypropyl)-5-chlorobenzonitrile

3-(3-azido-1,2-dihydroxypropyl)-5-chlorobenzonitrile (PubChem CID 170826051) has the molecular formula C10H9ClN4O2 and a molecular weight of 252.66 g/mol. Its IUPAC name is 3-(3-azido-1,2-dihydroxypropyl)-5-chlorobenzonitrile.

Molecular Properties

Compound Name3-(3-azido-1,2-dihydroxypropyl)-5-chlorobenzonitrile
PubChem CID170826051
Molecular FormulaC10H9ClN4O2
Molecular Weight252.66 g/mol
Exact Mass252.04
IUPAC Name3-(3-azido-1,2-dihydroxypropyl)-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(C(O)C(O)CN=[N+]=[N-])c1
InChIInChI=1S/C10H9ClN4O2/c11-8-2-6(4-12)1-7(3-8)10(17)9(16)5-14-15-13/h1-3,9-10,16-17H,5H2
InChIKeyDTTDEWZBZRAMPR-UHFFFAOYSA-N
XLogP1.92
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 3-(3-azido-1,2-dihydroxypropyl)-5-chlorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-azido-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile
CID 170826929
3-azido-1-(3,5-dichloro-4-fluorophenyl)propane-1,2-diol
CID 170825846
3-azido-1-(4-chloro-2,6-difluorophenyl)propane-1,2-diol
CID 170827235
1-(3-amino-5-methylphenyl)-3-azidopropane-1,2-diol
CID 170825760
5-(3-azido-1,2-dihydroxypropyl)pyridine-2-carbonitrile
CID 170825675
5-(3-azido-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde
CID 170826321
4-(3-azido-1,2-dihydroxypropyl)-3-(trifluoromethyl)benzonitrile
CID 170826927
3-azido-1-(2,5-dichloro-3-fluorophenyl)propane-1,2-diol
CID 170825838
3-azido-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol
CID 170825863
3-(3-azido-1,2-dihydroxypropyl)-1H-indole-5-carbonitrile
CID 170827417
3-azido-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-diol
CID 170827281
1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile
CID 170826798

Frequently Asked Questions

What is the IUPAC name of 3-(3-azido-1,2-dihydroxypropyl)-5-chlorobenzonitrile?
The IUPAC name of 3-(3-azido-1,2-dihydroxypropyl)-5-chlorobenzonitrile (CID 170826051) is 3-(3-azido-1,2-dihydroxypropyl)-5-chlorobenzonitrile.
What is the SMILES notation for 3-(3-azido-1,2-dihydroxypropyl)-5-chlorobenzonitrile?
The canonical SMILES for 3-(3-azido-1,2-dihydroxypropyl)-5-chlorobenzonitrile is N#Cc1cc(Cl)cc(C(O)C(O)CN=[N+]=[N-])c1.
What is the InChIKey of 3-(3-azido-1,2-dihydroxypropyl)-5-chlorobenzonitrile?
The InChIKey is DTTDEWZBZRAMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O2/c11-8-2-6(4-12)1-7(3-8)10(17)9(16)5-14-15-13/h1-3,9-10,16-17H,5H2.
What are the key properties of 3-(3-azido-1,2-dihydroxypropyl)-5-chlorobenzonitrile?
3-(3-azido-1,2-dihydroxypropyl)-5-chlorobenzonitrile has a molecular weight of 252.66 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-azido-1,2-dihydroxypropyl)-5-chlorobenzonitrile is sourced from PubChem (CID 170826051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).