(2-chloro-3,4-dihydroxyphenyl)-(4-methylpiperazin-1-yl)methanone

C12H15ClN2O3 — CID 19880175

IUPAC(2-chloro-3,4-dihydroxyphenyl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(O)c(O)c2Cl)CC1
InChIInChI=1S/C12H15ClN2O3/c1-14-4-6-15(7-5-14)12(18)8-2-3-9(16)11(17)10(8)13/h2-3,16-17H,4-7H2,1H3
InChIKeyVPPNLWICNFCMNR-UHFFFAOYSA-N
MW270.72 g/mol
LogP1.14
Rot. Bonds1

About (2-chloro-3,4-dihydroxyphenyl)-(4-methylpiperazin-1-yl)methanone

(2-chloro-3,4-dihydroxyphenyl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 19880175) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is (2-chloro-3,4-dihydroxyphenyl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-3,4-dihydroxyphenyl)-(4-methylpiperazin-1-yl)methanone
PubChem CID19880175
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name(2-chloro-3,4-dihydroxyphenyl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(O)c(O)c2Cl)CC1
InChIInChI=1S/C12H15ClN2O3/c1-14-4-6-15(7-5-14)12(18)8-2-3-9(16)11(17)10(8)13/h2-3,16-17H,4-7H2,1H3
InChIKeyVPPNLWICNFCMNR-UHFFFAOYSA-N
XLogP1.14
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(3,5-dichloro-2-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 45044872
(2,5-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 107722294
(4-fluoro-2-hydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 113346238
piperidin-1-yl-(2,3,4-trihydroxyphenyl)methanone
CID 139689165
(2,4-dimethylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 925313
(2-hydroxy-5-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 103600079
(3-amino-2-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone;ethane
CID 143389345
(2-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 904148
(2-hydroxy-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 28775446
4-acetyl-6-(4-methylpiperazine-1-carbonyl)benzene-1,3-dicarboxylic acid
CID 58794660
1-(4-chloro-2-hydroxybenzoyl)piperidin-4-one
CID 24706727
(2-chloro-4-pyrrolidin-1-ylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 91800553

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3,4-dihydroxyphenyl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (2-chloro-3,4-dihydroxyphenyl)-(4-methylpiperazin-1-yl)methanone (CID 19880175) is (2-chloro-3,4-dihydroxyphenyl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-chloro-3,4-dihydroxyphenyl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (2-chloro-3,4-dihydroxyphenyl)-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(O)c(O)c2Cl)CC1.
What is the InChIKey of (2-chloro-3,4-dihydroxyphenyl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is VPPNLWICNFCMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-14-4-6-15(7-5-14)12(18)8-2-3-9(16)11(17)10(8)13/h2-3,16-17H,4-7H2,1H3.
What are the key properties of (2-chloro-3,4-dihydroxyphenyl)-(4-methylpiperazin-1-yl)methanone?
(2-chloro-3,4-dihydroxyphenyl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 270.72 g/mol, XLogP of 1.14, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3,4-dihydroxyphenyl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 19880175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).