4-[2-(chloroamino)ethyl]benzene-1,2-diol;hydrate

C8H12ClNO3 — CID 142760591

IUPAC4-[2-(chloroamino)ethyl]benzene-1,2-diol;hydrate
SMILESO.Oc1ccc(CCNCl)cc1O
InChIInChI=1S/C8H10ClNO2.H2O/c9-10-4-3-6-1-2-7(11)8(12)5-6;/h1-2,5,10-12H,3-4H2;1H2
InChIKeyQYHWDYGUJMVMDT-UHFFFAOYSA-N
MW205.64 g/mol
LogP0.56
Rot. Bonds3

About 4-[2-(chloroamino)ethyl]benzene-1,2-diol;hydrate

4-[2-(chloroamino)ethyl]benzene-1,2-diol;hydrate (PubChem CID 142760591) has the molecular formula C8H12ClNO3 and a molecular weight of 205.64 g/mol. Its IUPAC name is 4-[2-(chloroamino)ethyl]benzene-1,2-diol;hydrate.

Molecular Properties

Compound Name4-[2-(chloroamino)ethyl]benzene-1,2-diol;hydrate
PubChem CID142760591
Molecular FormulaC8H12ClNO3
Molecular Weight205.64 g/mol
Exact Mass205.05
IUPAC Name4-[2-(chloroamino)ethyl]benzene-1,2-diol;hydrate
SMILESO.Oc1ccc(CCNCl)cc1O
InChIInChI=1S/C8H10ClNO2.H2O/c9-10-4-3-6-1-2-7(11)8(12)5-6;/h1-2,5,10-12H,3-4H2;1H2
InChIKeyQYHWDYGUJMVMDT-UHFFFAOYSA-N
XLogP0.56
TPSA83.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.64
LogP ≤ 50.56
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'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol
CID 3027257
4-[3-(methylamino)propyl]benzene-1,2-diol
CID 14515291
fluoro-methyl-tritio-λ3-iodane;4-[2-(methylamino)ethyl]benzene-1,2-diol
CID 158050846
4-[2-[(4-hydroxyphenyl)methylamino]ethyl]benzene-1,2-diol;hydrochloride
CID 6366773
4-(4-phenylbutyl)benzene-1,2-diol
CID 15135539
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxypropanamide
CID 69294862
4-[2-(2,3-dihydroxypropylamino)ethyl]benzene-1,2-diol
CID 70596996
4-[4-(tert-butylamino)butyl]benzene-1,2-diol;hydrobromide
CID 71379239
CID 159860777
CID 159860777
4-(2-aminoethyl)benzene-1,2-diol;nickel
CID 175198518
4-(2-aminoethyl)benzene-1,2-diol;methane
CID 175755753
4-(methylaminomethyl)benzene-1,2-diol
CID 14515287

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloroamino)ethyl]benzene-1,2-diol;hydrate?
The IUPAC name of 4-[2-(chloroamino)ethyl]benzene-1,2-diol;hydrate (CID 142760591) is 4-[2-(chloroamino)ethyl]benzene-1,2-diol;hydrate.
What is the SMILES notation for 4-[2-(chloroamino)ethyl]benzene-1,2-diol;hydrate?
The canonical SMILES for 4-[2-(chloroamino)ethyl]benzene-1,2-diol;hydrate is O.Oc1ccc(CCNCl)cc1O.
What is the InChIKey of 4-[2-(chloroamino)ethyl]benzene-1,2-diol;hydrate?
The InChIKey is QYHWDYGUJMVMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO2.H2O/c9-10-4-3-6-1-2-7(11)8(12)5-6;/h1-2,5,10-12H,3-4H2;1H2.
What are the key properties of 4-[2-(chloroamino)ethyl]benzene-1,2-diol;hydrate?
4-[2-(chloroamino)ethyl]benzene-1,2-diol;hydrate has a molecular weight of 205.64 g/mol, XLogP of 0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloroamino)ethyl]benzene-1,2-diol;hydrate is sourced from PubChem (CID 142760591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).