4-chloronaphthalene-1,2-diol diacetate

C14H13ClO6-2 — CID 53440062

IUPAC4-chloronaphthalene-1,2-diol diacetate
SMILESCC(=O)[O-].CC(=O)[O-].Oc1cc(Cl)c2ccccc2c1O
InChIInChI=1S/C10H7ClO2.2C2H4O2/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8;2*1-2(3)4/h1-5,12-13H;2*1H3,(H,3,4)/p-2
InChIKeyVDRRSGOCAPAYBL-UHFFFAOYSA-L
MW312.71 g/mol
LogP0.42
Rot. Bonds

About 4-chloronaphthalene-1,2-diol diacetate

4-chloronaphthalene-1,2-diol diacetate (PubChem CID 53440062) has the molecular formula C14H13ClO6-2 and a molecular weight of 312.71 g/mol. Its IUPAC name is 4-chloronaphthalene-1,2-diol diacetate.

Molecular Properties

Compound Name4-chloronaphthalene-1,2-diol diacetate
PubChem CID53440062
Molecular FormulaC14H13ClO6-2
Molecular Weight312.71 g/mol
Exact Mass312.04
IUPAC Name4-chloronaphthalene-1,2-diol diacetate
SMILESCC(=O)[O-].CC(=O)[O-].Oc1cc(Cl)c2ccccc2c1O
InChIInChI=1S/C10H7ClO2.2C2H4O2/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8;2*1-2(3)4/h1-5,12-13H;2*1H3,(H,3,4)/p-2
InChIKeyVDRRSGOCAPAYBL-UHFFFAOYSA-L
XLogP0.42
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1,4-dichloronaphthalen-2-ol
CID 12578005
acetic acid;phenanthrene-9,10-diol
CID 71435568
N-(2-aminoethyl)-4-chloro-1-hydroxynaphthalene-2-carboxamide
CID 134097117
acetic acid;2-methylnaphthalene-1,4-diol
CID 57358360
4-nitronaphthalene-1,2-diol
CID 54339442
tert-butyl 2-[(4-chloro-1-hydroxynaphthalene-2-carbonyl)amino]-2-methylpropanoate
CID 66701166
acetic acid;6-chloro-2,3-diphenoxynaphthalene-1,4-diol
CID 71331804
N-benzyl-4-chloro-1-hydroxynaphthalene-2-carboxamide
CID 20816888
N-[(2,4-dichlorophenyl)-(2-hydroxyphenyl)methyl]acetamide
CID 102367056
4-chloro-1-hydroxy-N-methyl-N-pentan-2-ylnaphthalene-2-carboxamide
CID 167881563
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-chlorophenyl)methyl]acetamide
CID 3136129
(2,3-dihydroxynaphthalen-1-yl) acetate
CID 154088408

Frequently Asked Questions

What is the IUPAC name of 4-chloronaphthalene-1,2-diol diacetate?
The IUPAC name of 4-chloronaphthalene-1,2-diol diacetate (CID 53440062) is 4-chloronaphthalene-1,2-diol diacetate.
What is the SMILES notation for 4-chloronaphthalene-1,2-diol diacetate?
The canonical SMILES for 4-chloronaphthalene-1,2-diol diacetate is CC(=O)[O-].CC(=O)[O-].Oc1cc(Cl)c2ccccc2c1O.
What is the InChIKey of 4-chloronaphthalene-1,2-diol diacetate?
The InChIKey is VDRRSGOCAPAYBL-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H7ClO2.2C2H4O2/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8;2*1-2(3)4/h1-5,12-13H;2*1H3,(H,3,4)/p-2.
What are the key properties of 4-chloronaphthalene-1,2-diol diacetate?
4-chloronaphthalene-1,2-diol diacetate has a molecular weight of 312.71 g/mol, XLogP of 0.42, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloronaphthalene-1,2-diol diacetate is sourced from PubChem (CID 53440062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).