3-chloro-5-methyl-4-(2-methylpyrrolidin-2-yl)benzene-1,2-diol

C12H16ClNO2 — CID 117356258

IUPAC3-chloro-5-methyl-4-(2-methylpyrrolidin-2-yl)benzene-1,2-diol
SMILESCc1cc(O)c(O)c(Cl)c1C1(C)CCCN1
InChIInChI=1S/C12H16ClNO2/c1-7-6-8(15)11(16)10(13)9(7)12(2)4-3-5-14-12/h6,14-16H,3-5H2,1-2H3
InChIKeyNFUWLKSPZKGWNL-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.66
Rot. Bonds1

About 3-chloro-5-methyl-4-(2-methylpyrrolidin-2-yl)benzene-1,2-diol

3-chloro-5-methyl-4-(2-methylpyrrolidin-2-yl)benzene-1,2-diol (PubChem CID 117356258) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 3-chloro-5-methyl-4-(2-methylpyrrolidin-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name3-chloro-5-methyl-4-(2-methylpyrrolidin-2-yl)benzene-1,2-diol
PubChem CID117356258
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name3-chloro-5-methyl-4-(2-methylpyrrolidin-2-yl)benzene-1,2-diol
SMILESCc1cc(O)c(O)c(Cl)c1C1(C)CCCN1
InChIInChI=1S/C12H16ClNO2/c1-7-6-8(15)11(16)10(13)9(7)12(2)4-3-5-14-12/h6,14-16H,3-5H2,1-2H3
InChIKeyNFUWLKSPZKGWNL-UHFFFAOYSA-N
XLogP2.66
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.66
H-Bond Donors ≤ 53
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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Related Compounds

2-chloro-6-fluoro-3-methyl-5-(2-methylpyrrolidin-2-yl)phenol
CID 117361379
1-(2-chloro-3,4-dihydroxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117394982
2-(2-chloro-3-methylphenyl)-2-methylpyrrolidine
CID 117299724
2-bromo-3,4-dimethyl-6-(2-methylpyrrolidin-2-yl)phenol
CID 117457129
6-methyl-2-(2-methylpyrrolidin-2-yl)-3-methylsulfanylphenol
CID 117347875
2-ethyl-5-methyl-4-(2-methylpyrrolidin-2-yl)phenol
CID 117313036
4,5-difluoro-2-(2-methylpyrrolidin-2-yl)phenol
CID 117303885
3-chloro-6-methoxy-2-(2-methylpyrrolidin-2-yl)phenol
CID 117356265
2-(5-chloro-2-methoxy-3,6-dimethylphenyl)-2-methylpyrrolidine
CID 117387927
6-chloro-2,3-difluoro-4-(2-methylpyrrolidin-2-yl)phenol
CID 117372312
2-(4-chloro-3-methylphenyl)-2-methylpyrrolidine
CID 117299725
2-(3-chloro-2,6-difluorophenyl)-2-methylpyrrolidine
CID 117335369

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-4-(2-methylpyrrolidin-2-yl)benzene-1,2-diol?
The IUPAC name of 3-chloro-5-methyl-4-(2-methylpyrrolidin-2-yl)benzene-1,2-diol (CID 117356258) is 3-chloro-5-methyl-4-(2-methylpyrrolidin-2-yl)benzene-1,2-diol.
What is the SMILES notation for 3-chloro-5-methyl-4-(2-methylpyrrolidin-2-yl)benzene-1,2-diol?
The canonical SMILES for 3-chloro-5-methyl-4-(2-methylpyrrolidin-2-yl)benzene-1,2-diol is Cc1cc(O)c(O)c(Cl)c1C1(C)CCCN1.
What is the InChIKey of 3-chloro-5-methyl-4-(2-methylpyrrolidin-2-yl)benzene-1,2-diol?
The InChIKey is NFUWLKSPZKGWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-7-6-8(15)11(16)10(13)9(7)12(2)4-3-5-14-12/h6,14-16H,3-5H2,1-2H3.
What are the key properties of 3-chloro-5-methyl-4-(2-methylpyrrolidin-2-yl)benzene-1,2-diol?
3-chloro-5-methyl-4-(2-methylpyrrolidin-2-yl)benzene-1,2-diol has a molecular weight of 241.72 g/mol, XLogP of 2.66, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methyl-4-(2-methylpyrrolidin-2-yl)benzene-1,2-diol is sourced from PubChem (CID 117356258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).