4-chloro-3-methoxybenzene-1,2-diol

C7H7ClO3 — CID 21449636

IUPAC4-chloro-3-methoxybenzene-1,2-diol
SMILESCOc1c(Cl)ccc(O)c1O
InChIInChI=1S/C7H7ClO3/c1-11-7-4(8)2-3-5(9)6(7)10/h2-3,9-10H,1H3
InChIKeyMSGOKGZFIZCXTJ-UHFFFAOYSA-N
MW174.58 g/mol
LogP1.76
Rot. Bonds1

About 4-chloro-3-methoxybenzene-1,2-diol

4-chloro-3-methoxybenzene-1,2-diol (PubChem CID 21449636) has the molecular formula C7H7ClO3 and a molecular weight of 174.58 g/mol. Its IUPAC name is 4-chloro-3-methoxybenzene-1,2-diol.

Molecular Properties

Compound Name4-chloro-3-methoxybenzene-1,2-diol
PubChem CID21449636
Molecular FormulaC7H7ClO3
Molecular Weight174.58 g/mol
Exact Mass174.01
IUPAC Name4-chloro-3-methoxybenzene-1,2-diol
SMILESCOc1c(Cl)ccc(O)c1O
InChIInChI=1S/C7H7ClO3/c1-11-7-4(8)2-3-5(9)6(7)10/h2-3,9-10H,1H3
InChIKeyMSGOKGZFIZCXTJ-UHFFFAOYSA-N
XLogP1.76
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.58
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methoxybenzene-1,2-diol?
The IUPAC name of 4-chloro-3-methoxybenzene-1,2-diol (CID 21449636) is 4-chloro-3-methoxybenzene-1,2-diol.
What is the SMILES notation for 4-chloro-3-methoxybenzene-1,2-diol?
The canonical SMILES for 4-chloro-3-methoxybenzene-1,2-diol is COc1c(Cl)ccc(O)c1O.
What is the InChIKey of 4-chloro-3-methoxybenzene-1,2-diol?
The InChIKey is MSGOKGZFIZCXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO3/c1-11-7-4(8)2-3-5(9)6(7)10/h2-3,9-10H,1H3.
What are the key properties of 4-chloro-3-methoxybenzene-1,2-diol?
4-chloro-3-methoxybenzene-1,2-diol has a molecular weight of 174.58 g/mol, XLogP of 1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methoxybenzene-1,2-diol is sourced from PubChem (CID 21449636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).