3-chloro-1-(1-hydroxynaphthalen-2-yl)propane-1,2-diol

C13H13ClO3 — CID 171862774

IUPAC3-chloro-1-(1-hydroxynaphthalen-2-yl)propane-1,2-diol
SMILESOc1c(C(O)C(O)CCl)ccc2ccccc12
InChIInChI=1S/C13H13ClO3/c14-7-11(15)13(17)10-6-5-8-3-1-2-4-9(8)12(10)16/h1-6,11,13,15-17H,7H2
InChIKeyTUQZQJHQQFZSQM-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.18
Rot. Bonds3

About 3-chloro-1-(1-hydroxynaphthalen-2-yl)propane-1,2-diol

3-chloro-1-(1-hydroxynaphthalen-2-yl)propane-1,2-diol (PubChem CID 171862774) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is 3-chloro-1-(1-hydroxynaphthalen-2-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-(1-hydroxynaphthalen-2-yl)propane-1,2-diol
PubChem CID171862774
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Name3-chloro-1-(1-hydroxynaphthalen-2-yl)propane-1,2-diol
SMILESOc1c(C(O)C(O)CCl)ccc2ccccc12
InChIInChI=1S/C13H13ClO3/c14-7-11(15)13(17)10-6-5-8-3-1-2-4-9(8)12(10)16/h1-6,11,13,15-17H,7H2
InChIKeyTUQZQJHQQFZSQM-UHFFFAOYSA-N
XLogP2.18
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
CID 170820617
methyl 3,4-dihydroxy-4-(1-hydroxynaphthalen-2-yl)butanoate
CID 171896331
2-[(1-hydroxynaphthalen-2-yl)-phosphanylmethyl]naphthalen-1-ol
CID 23082396
3-chloro-1-(3-chloro-2-hydroxyphenyl)propane-1,2-diol
CID 171863335
3-chloro-1-(2-hydroxy-3-methylphenyl)propane-1,2-diol
CID 171861661
2-(1-bromoethyl)naphthalen-1-ol
CID 140980182
3-chloro-1-(2-methylphenyl)propane-1,2-diol
CID 171861461
2-[(1S)-1-hydroxy-5-methylhexyl]naphthalen-1-ol
CID 70490928
4-chloro-1-naphthalen-1-ylbutane-1,2-diol
CID 171893987
[(4-chlorophenyl)-(1-hydroxynaphthalen-2-yl)methyl]azanium
CID 23250274
(1R,2R)-3-chloro-1-phenylpropane-1,2-diol
CID 129404895
2-[1-[(2,5-dimethylpyrrol-1-yl)amino]ethyl]naphthalen-1-ol
CID 79090793

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(1-hydroxynaphthalen-2-yl)propane-1,2-diol?
The IUPAC name of 3-chloro-1-(1-hydroxynaphthalen-2-yl)propane-1,2-diol (CID 171862774) is 3-chloro-1-(1-hydroxynaphthalen-2-yl)propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-(1-hydroxynaphthalen-2-yl)propane-1,2-diol?
The canonical SMILES for 3-chloro-1-(1-hydroxynaphthalen-2-yl)propane-1,2-diol is Oc1c(C(O)C(O)CCl)ccc2ccccc12.
What is the InChIKey of 3-chloro-1-(1-hydroxynaphthalen-2-yl)propane-1,2-diol?
The InChIKey is TUQZQJHQQFZSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3/c14-7-11(15)13(17)10-6-5-8-3-1-2-4-9(8)12(10)16/h1-6,11,13,15-17H,7H2.
What are the key properties of 3-chloro-1-(1-hydroxynaphthalen-2-yl)propane-1,2-diol?
3-chloro-1-(1-hydroxynaphthalen-2-yl)propane-1,2-diol has a molecular weight of 252.70 g/mol, XLogP of 2.18, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(1-hydroxynaphthalen-2-yl)propane-1,2-diol is sourced from PubChem (CID 171862774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).