3-chloro-1-[4-(1H-imidazol-5-yl)phenyl]propane-1,2-diol

C12H13ClN2O2 — CID 171862787

IUPAC3-chloro-1-[4-(1H-imidazol-5-yl)phenyl]propane-1,2-diol
SMILESOC(CCl)C(O)c1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C12H13ClN2O2/c13-5-11(16)12(17)9-3-1-8(2-4-9)10-6-14-7-15-10/h1-4,6-7,11-12,16-17H,5H2,(H,14,15)
InChIKeyKXPSJGSQBMIHCZ-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.71
Rot. Bonds4

About 3-chloro-1-[4-(1H-imidazol-5-yl)phenyl]propane-1,2-diol

3-chloro-1-[4-(1H-imidazol-5-yl)phenyl]propane-1,2-diol (PubChem CID 171862787) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 3-chloro-1-[4-(1H-imidazol-5-yl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-[4-(1H-imidazol-5-yl)phenyl]propane-1,2-diol
PubChem CID171862787
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name3-chloro-1-[4-(1H-imidazol-5-yl)phenyl]propane-1,2-diol
SMILESOC(CCl)C(O)c1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C12H13ClN2O2/c13-5-11(16)12(17)9-3-1-8(2-4-9)10-6-14-7-15-10/h1-4,6-7,11-12,16-17H,5H2,(H,14,15)
InChIKeyKXPSJGSQBMIHCZ-UHFFFAOYSA-N
XLogP1.71
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-(1H-imidazol-5-yl)phenyl]propane-1,2-diol?
The IUPAC name of 3-chloro-1-[4-(1H-imidazol-5-yl)phenyl]propane-1,2-diol (CID 171862787) is 3-chloro-1-[4-(1H-imidazol-5-yl)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-[4-(1H-imidazol-5-yl)phenyl]propane-1,2-diol?
The canonical SMILES for 3-chloro-1-[4-(1H-imidazol-5-yl)phenyl]propane-1,2-diol is OC(CCl)C(O)c1ccc(-c2cnc[nH]2)cc1.
What is the InChIKey of 3-chloro-1-[4-(1H-imidazol-5-yl)phenyl]propane-1,2-diol?
The InChIKey is KXPSJGSQBMIHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c13-5-11(16)12(17)9-3-1-8(2-4-9)10-6-14-7-15-10/h1-4,6-7,11-12,16-17H,5H2,(H,14,15).
What are the key properties of 3-chloro-1-[4-(1H-imidazol-5-yl)phenyl]propane-1,2-diol?
3-chloro-1-[4-(1H-imidazol-5-yl)phenyl]propane-1,2-diol has a molecular weight of 252.70 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-(1H-imidazol-5-yl)phenyl]propane-1,2-diol is sourced from PubChem (CID 171862787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).