3-azido-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol

C10H11Cl2N3O2 — CID 170825863

IUPAC3-azido-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol
SMILES[N-]=[N+]=NCC(O)C(O)c1ccc(Cl)c(CCl)c1
InChIInChI=1S/C10H11Cl2N3O2/c11-4-7-3-6(1-2-8(7)12)10(17)9(16)5-14-15-13/h1-3,9-10,16-17H,4-5H2
InChIKeyJHYXHBVJILMTHT-UHFFFAOYSA-N
MW276.12 g/mol
LogP2.78
Rot. Bonds5

About 3-azido-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol

3-azido-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol (PubChem CID 170825863) has the molecular formula C10H11Cl2N3O2 and a molecular weight of 276.12 g/mol. Its IUPAC name is 3-azido-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-azido-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol
PubChem CID170825863
Molecular FormulaC10H11Cl2N3O2
Molecular Weight276.12 g/mol
Exact Mass275.02
IUPAC Name3-azido-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol
SMILES[N-]=[N+]=NCC(O)C(O)c1ccc(Cl)c(CCl)c1
InChIInChI=1S/C10H11Cl2N3O2/c11-4-7-3-6(1-2-8(7)12)10(17)9(16)5-14-15-13/h1-3,9-10,16-17H,4-5H2
InChIKeyJHYXHBVJILMTHT-UHFFFAOYSA-N
XLogP2.78
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol
CID 170827885
3-azido-1-(3,5-dichloro-4-fluorophenyl)propane-1,2-diol
CID 170825846
3-azido-1-naphthalen-2-ylpropane-1,2-diol
CID 170826208
4-azido-1-(4-chloro-3-hydroxyphenyl)butane-1,2-diol
CID 171879070
3-azido-1-(6-methoxynaphthalen-2-yl)propane-1,2-diol
CID 170826831
3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropanoic acid
CID 170823809
2-[4-(3-azido-1,2-dihydroxypropyl)phenyl]acetic acid
CID 170826324
3-azido-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 170826902
3-chloro-1-[4-chloro-3-(hydroxymethyl)phenyl]propane-1,2-diol
CID 171861934
3-azido-1-[4-(2-hydroxyethyl)phenyl]propane-1,2-diol
CID 170825964
4-azido-1-(4-chloro-3-nitrophenyl)butane-1,2-diol
CID 171879912
1-(2-amino-5-chlorophenyl)-3-azidopropane-1,2-diol
CID 170825722

Frequently Asked Questions

What is the IUPAC name of 3-azido-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol?
The IUPAC name of 3-azido-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol (CID 170825863) is 3-azido-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-azido-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol?
The canonical SMILES for 3-azido-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol is [N-]=[N+]=NCC(O)C(O)c1ccc(Cl)c(CCl)c1.
What is the InChIKey of 3-azido-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol?
The InChIKey is JHYXHBVJILMTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2N3O2/c11-4-7-3-6(1-2-8(7)12)10(17)9(16)5-14-15-13/h1-3,9-10,16-17H,4-5H2.
What are the key properties of 3-azido-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol?
3-azido-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol has a molecular weight of 276.12 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol is sourced from PubChem (CID 170825863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).