(5-chloro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methanol

C9H13ClO2 — CID 70066458

IUPAC(5-chloro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methanol
SMILESCOC1=C(Cl)CC(C)(CO)C=C1
InChIInChI=1S/C9H13ClO2/c1-9(6-11)4-3-8(12-2)7(10)5-9/h3-4,11H,5-6H2,1-2H3
InChIKeyXORGBWHBFQSNAJ-UHFFFAOYSA-N
MW188.65 g/mol
LogP2.04
Rot. Bonds2

About (5-chloro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methanol

(5-chloro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methanol (PubChem CID 70066458) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is (5-chloro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methanol.

Molecular Properties

Compound Name(5-chloro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methanol
PubChem CID70066458
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name(5-chloro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methanol
SMILESCOC1=C(Cl)CC(C)(CO)C=C1
InChIInChI=1S/C9H13ClO2/c1-9(6-11)4-3-8(12-2)7(10)5-9/h3-4,11H,5-6H2,1-2H3
InChIKeyXORGBWHBFQSNAJ-UHFFFAOYSA-N
XLogP2.04
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methanol?
The IUPAC name of (5-chloro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methanol (CID 70066458) is (5-chloro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methanol.
What is the SMILES notation for (5-chloro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methanol?
The canonical SMILES for (5-chloro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methanol is COC1=C(Cl)CC(C)(CO)C=C1.
What is the InChIKey of (5-chloro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methanol?
The InChIKey is XORGBWHBFQSNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO2/c1-9(6-11)4-3-8(12-2)7(10)5-9/h3-4,11H,5-6H2,1-2H3.
What are the key properties of (5-chloro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methanol?
(5-chloro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methanol has a molecular weight of 188.65 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methanol is sourced from PubChem (CID 70066458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).